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  • Isosorbide mononitrate,16051-77-7
Name:Isosorbide mononitrate,16051-77-7
CAS No:16051-77-7

PRODUCT DESCRIPTION

【Name】
1,4:3,6-dianhydro-D-glucitol 5-nitrate
【Iupac name】
[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]
nitrate
【CAS Registry number】
16051-77-7
【Synonyms】
Isosorbide mononitrate
【EINECS(EC#)】
240-197-2
【Molecular Formula】
C6H9NO6 (Products with the same molecular formula)
【Molecular Weight】
191.14
【Inchi】
InChI=1/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1
【Canonical SMILES】
C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O
【Isomers smiles】
C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O
【MOL File】
16051-77-7.mol

Chemical and Physical Properties

【Appearance】
white crystalline powder
【Density】
1.56g/cm3
【Melting Point】
88-93℃
【Boiling Point】
364.5°Cat760mmHg
【Refractive Index】
145 ° (C=5, H2O)
【Flash Point】
174.2°C
【Alpha】
170 o (C=1, ETOH)
【Water】
soluble
【Solubilities】
Soluble
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:191.13876 [g/mol]
Molecular Formula:C6H9NO6
XLogP3:-0.4
H-Bond Donor:1
H-Bond Acceptor:6
Rotatable Bond Count:1
Exact Mass:191.042987
MonoIsotopic Mass:191.042987
Topological Polar Surface Area:93.7
Heavy Atom Count:13
Formal Charge:0
Complexity:216
Isotope Atom Count:0
Defined Atom Stereocenter Count:4
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Donor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:3.2
Conformer Sampling RMSD:0.6
CID Conformer Count:7

Safety and Handling

【Hazard Codes】
F:Flammable
【Risk Statements】
R11;R36/37/38
【Safety Statements 】
S15;S16;S37/39
【HazardClass】
1.1A
【PackingGroup 】
III
【Transport】
UN 3251

Use and Manufacturing

【Usage】

A metabolite of Isosorbide Dinitrate. Used as an antianginal

Biomedical Effects and Toxicity

【Pharmacological Action】
- A diverse group of agents, with unique chemical structures and biochemical requirements, which generate NITRIC OXIDE. These compounds have been used in the treatment of cardiovascular diseases and the management of acute myocardial infarction, acute and chronic congestive heart failure, and surgical control of blood pressure. (Adv Pharmacol 1995;34:361-81)
- Drugs used to cause dilation of the blood vessels.

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