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130477-52-0

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Basic Information
CAS No.: 130477-52-0
Name: L-655,708
Article Data: 2
Molecular Structure:
Molecular Structure of 130477-52-0 (L-655,708)
Formula: C18H19N3O4
Molecular Weight: 341.367
Synonyms: (S)-9-Methoxy-7-oxo-3β,4,5,6-tetrahydro-7H-2,6α,11b-triaza-benzo[g]cyclopenta[e]azulene-3-carboxylic acid ethyl ester;
Density: 1.42 g/cm3
Melting Point: 175-176 °C
Boiling Point: 584.4 °C at 760 mmHg
Flash Point: 307.2 °C
Appearance: powder
PSA: 73.66000
LogP: 2.28620
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Specification

The 9H-Imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylicacid, 11,12,13,13α-tetrahydro-7-methoxy-9-oxo-, ethyl ester, (13αS)-, with the CAS registry number of 130477-52-0, is also known as (S)-9-Methoxy-7-oxo-3β,4,5,6-tetrahydro-7H-2,6α,11β-triaza-benzo[g]cyclopenta[e]azulene-3-carboxylic acid ethyl ester. It belongs to the product category of GABA/Glycine receptor. Its molecular formula is C18H19N3O4 and molecular weight is 341.36. What's more, its systematic name is Ethyl (13αS)-7-methoxy-9-oxo-11,12,13,13α-tetrahydro-9H-imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylate.

Physical properties about the 9H-Imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylicacid, 11,12,13,13α-tetrahydro-7-methoxy-9-oxo-, ethyl ester, (13αS)- are: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/LogD (pH 7.4): 1.61; (5)ACD/BCF (pH 5.5): 9.87; (6)ACD/BCF (pH 7.4): 9.87; (7)ACD/KOC (pH 5.5): 179.25; (8)ACD/KOC (pH 7.4): 179.26; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 73.66 Å2; (13)Index of Refraction: 1.675; (14)Molar Refractivity: 90.38 cm3; (15)Molar Volume: 240.3 cm3; (16)Surface Tension: 54.4 dyne/cm; (17)Density: 1.42 g/cm3; (18)Flash Point: 307.2 °C; (19)Enthalpy of Vaporization: 87.33 kJ/mol; (20)Boiling Point: 584.4 °C at 760 mmHg; (21)Vapour Pressure: 1.21E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1N4[C@H](c3c(ncn3c2c1cc(OC)cc2)C(=O)OCC)CCC4
(2) InChI: InChI=1/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1
(3) InChIKey: YKYOQIXTECBVBB-AWEZNQCLBL