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  • eszopiclone  138729-47-2
Name:eszopiclone 138729-47-2
CAS No:138729-47-2

PRODUCT DESCRIPTION

Names and Identifiers
Synonyms

1-Piperazinecarboxylicacid, 4-methyl-,6-(5-chloro-2-pyridinyl)-6,7-dihydro-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-yl ester,(S)-(S)-ZopicloneEstorra1-Piperazinecarboxylicacid, 4-methyl-,(5S)-6-(5-chloro-2-pyridinyl)-6,7-dihydro-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-ylesterLunesta(+)-Zopiclone

Inchi
InChI=1/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1
Canonical Smiles
CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl
Isomers Smiles
CN1CCN(CC1)C(=O)O[C@H]2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl
Properties
Appearance
White or slightly yellowish powder
Density
1.54 g/cm3
Melting Point
202-204°C
Boiling Point
580.7 °C at 760 mmHg
Vapour
1.78E-13mmHg at 25°C
Refractive Index
1.688
Flash Point
305 °C
Solubilities
Slightly soluble in ethanol and soluble in phosphate buffer (pH 3.2)
In water, 1.7X10+2 mg/L at 25 deg C (est)
Color/Form
White to light-yellow crystalline solid
Safety and Handling
Hazard Codes
Xn
Risk Statements
R20/21/22;R36/37/38;R62
Safety Statements
S26;S36
Formulations/Preparations
Oral Tablets, film-coated 1 mg Lunesta (C-IV), Sepracor; 2 mg Lunesta (C-IV), Sepracor; 3 mg Lunesta (C-IV), Sepracor
Exposure Standards and Regulations
The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl eszopiclone, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.
Specification

The Eszopiclone , with cas registry number of 138729-47-2, belongs to the classes of Sedative, Hypnotic; Intermediates & Fine Chemicals; Pharmaceuticals; GABA/Glycine receptor. It has other names such as 1-Piperazinecarboxylic acid, 4-methyl-, (5S)-6-(5-chloro-2-pyridinyl)-6,7-dihydro-7-oxo-5H-pyrrolo(3,4-b)pyrazin-5-yl ester ; Estorra ; Eszopiclone ; HSDB 7472 ; Lunesta ; SEP-190 ; UNII-UZX80K71OE , and so on. The IUPAC name is [(7S)-6-(5-chloropyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate . And the systematic name is called (5S)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate . Besides these names, it has a brand-name which is Lunesta . The superlist names include DEA No. 2784 ; Lunesta ; Zopiclone .

Physical properties of Eszopiclone are: (1) ACD/LogP: -0.33 ; (2) # of Rule of 5 Violations: 0 ; (3) #H bond acceptors: 9 ; (4) #H bond donors: 0 ; (5) #Freely Rotating Bonds: 3 ; (6) Index of Refraction: 1.688 ; (7) Molar Refractivity: 96.23 cm3 ; (8) Molar Volume: 252.3 cm3 ; (9) Surface Tension: 86.1 dyne/cm ; (10) Enthalpy of Vaporization: 86.85 kJ/mol ; (11) Vapour Pressure: 1.78E-13 mmHg at 25°C.

Uses of Eszopiclone : This product is a short-acting sedative hypnotic. Its action is via the benzodiazepine receptor-GABA complex the same as benzodiazepines , zaleplon , and zolpidem . The recommended dose is 2 mg-3 mg for adult patients (aged 18–64 years) and 2 mg for older
adult patients aged 65 years or older.

When you are using this chemical, please be cautious about it as the following:
As a chemical, Eszopiclone is harmful by inhalation, in contact with skin and if swallowed and irritating to eyes, respiratory system and skin. Wear suitable protective clothing before use it in laboratory or factory. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C(O[C@H]3c1nccnc1C(=O)N3c2ncc(Cl)cc2)N4CCN(C)CC4; 
(2)InChI:InChI=1/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1; 
(3)InChIKey:GBBSUAFBMRNDJC-INIZCTEOBX

View all
Octanol/Water Partition Coefficient
log Kow = 1.54 (est)
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Reach Info
Globally, no enterprise has officially registered the substance REACH. 
Other official information:·ECHA Information Page for CAS: 138729-47-2 EC: 1-Piperazinecarboxylicacid, 4-methyl-,(5S)-6-(5-chloro-2-pyridinyl)-6,7-dihydro-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-ylester·ECHA C&L Inventory for CAS: CAS: 138729-47-2 EC: 1-Piperazinecarboxylicacid, 4-methyl-,(5S)-6-(5-chloro-2-pyridinyl)-6,7-dihydro-7-oxo-5H-pyrrolo[3,4-b]pyrazin-5-ylester
MSDS

 Download/Modify | Technical supported by XiXisys.com. For US version, EU version (23 languages) and more, please refer to xixisys.com/en/sds/search

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1GHS Product identifier

Product name eszopiclone

1.2Other means of identification

Product number -
Other names [(7S)-6-(5-chloropyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate

1.3Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4Supplier's details

Fax

1.5Emergency phone number

Emergency phone number
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity u2013 single exposure, Category 3

Reproductive toxicity, Category 2

2.2GHS label elements, including precautionary statements

Pictogram(s)  
Signal word

Warning

Hazard statement(s)

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P332+P313 If skin irritation occurs: Get medical advice/attention.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1Substances

Chemical name Common names and synonyms CAS number EC number Concentration
eszopiclone eszopiclone 138729-47-2 none 100%

4.First-aid measures

4.1Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.

In case of skin contact

Wash off with soap and plenty of water. Consult a physician.

In case of eye contact

Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.

If swallowed

Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

4.2Most important symptoms/effects, acute and delayed

no data available

4.3Indication of immediate medical attention and special treatment needed, if necessary

no data available

5.Fire-fighting measures

5.1Extinguishing media

Suitable extinguishing media

Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

5.2Specific hazards arising from the chemical

no data available

5.3Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2Environmental precautions

Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided.

6.3Methods and materials for containment and cleaning up

Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

7.Handling and storage

7.1Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2Conditions for safe storage, including any incompatibilities

Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

8.Exposure controls/personal protection

8.1Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state White or slightly yellowish powder
Colour no data available
Odour no data available
Melting point/ freezing point 202-204u00baC
Boiling point or initial boiling point and boiling range 580.7u00baC at 760 mmHg
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 305u00baC
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility no data available
Partition coefficient n-octanol/water (log value) no data available
Vapour pressure 1.78E-13mmHg at 25u00b0C
Density and/or relative density 1.54 g/cm3
Relative vapour density no data available
Particle characteristics no data available

10.Stability and reactivity

10.1Reactivity

no data available

10.2Chemical stability

Stable under recommended storage conditions.

10.3Possibility of hazardous reactions

no data available

10.4Conditions to avoid

no data available

10.5Incompatible materials

no data available

10.6Hazardous decomposition products

no data available

11.Toxicological information

Acute toxicity

  • Oral: no data available
  • Inhalation: no data available
  • Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

no data available

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1Toxicity

  • Toxicity to fish: no data available
  • Toxicity to daphnia and other aquatic invertebrates: no data available
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2Persistence and degradability

no data available

12.3Bioaccumulative potential

no data available

12.4Mobility in soil

no data available

12.5Other adverse effects

no data available

13.Disposal considerations

13.1Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1UN Number

ADR/RID: no data available IMDG: no data available IATA: no data available

14.2UN Proper Shipping Name

ADR/RID: no data available
IMDG: no data available
IATA: no data available

14.3Transport hazard class(es)

ADR/RID: no data available IMDG: no data available IATA: no data available

14.4Packing group, if applicable

ADR/RID: no data available IMDG: no data available IATA: no data available

14.5Environmental hazards

ADR/RID: no IMDG: no IATA: no

14.6Special precautions for user

no data available

14.7Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1Safety, health and environmental regulations specific for the product in question

Chemical name Common names and synonyms CAS number EC number
eszopiclone eszopiclone 138729-47-2 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Not Listed.
EC Inventory Not Listed.
United States Toxic Substances Control Act (TSCA) Inventory Not Listed.
China Catalog of Hazardous chemicals 2015 Not Listed.
New Zealand Inventory of Chemicals (NZIoC) Not Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Not Listed.
Vietnam National Chemical Inventory Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Not Listed.

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