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  • Eslicarbazepine acetate
Name:Eslicarbazepine acetate
CAS No:236395-14-5

PRODUCT DESCRIPTION

【Name】
5H-Dibenz[b,f]azepine-5-carboxamide,10-(acetyloxy)-10,11-dihydro-, (10S)-
【Iupac name】
[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate
【CAS Registry number】
236395-14-5
【Synonyms】
(S)-(-)-10-Acetoxy-10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide
(S)-10-Acetoxy-10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide
BIA 2-093
Eslicarbazepine acetate
Sep 0002093
【Molecular Formula】
C17H16 N2 O3 (Products with the same molecular formula)
【Molecular Weight】
296.32
【Inchi】
InChI=1/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m0/s1
【Canonical SMILES】
CC(=O)OC1CC2=CC=CC=C2N(C3=CC=CC=C13)C(=O)N
【Isomers smiles】
CC(=O)O[C@H]1CC2=CC=CC=C2N(C3=CC=CC=C13)C(=O)N
【MOL File】
236395-14-5.mol

Chemical and Physical Properties

【Appearance】
White to Off-White Solid
【Density】
1.32g/cm3
【Melting Point】
183-185 °C
【Boiling Point】
427.4°Cat760mmHg
【Vapour】
1.65E-07mmHg at 25°C
【Refractive Index】
1.655
【Flash Point】
212.3°C
【Solubilities】
insoluble in water
【Color/Form】
white
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:296.32054 [g/mol]
Molecular Formula:C17H16N2O3
XLogP3-AA:2
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:2
Tautomer Count:2
Exact Mass:296.116092
MonoIsotopic Mass:296.116092
Topological Polar Surface Area:72.6
Heavy Atom Count:22
Formal Charge:0
Complexity:440
Isotope Atom Count:0
Defined Atom Stereocenter Count:1
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Ring Count:3
Effective Rotor Count:3.6
Conformer Sampling RMSD:0.6
CID Conformer Count:31

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Risk Statements】
36/37/38
【Safety Statements 】
Hazard Codes XiRisk Statements 36/37/38Safety Statements 26-36WGK Germany 3

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