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| CAS No.: | 84379-13-5 |
|---|---|
| Name: | Bretazenil |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C19H20BrN3O3 |
| Molecular Weight: | 418.29 |
| Synonyms: | 9H-Imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylicacid, 8-bromo-11,12,13,13a-tetrahydro-9-oxo-, 1,1-dimethylethyl ester, (S)-;9H-Imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylic acid, 8-bromo-11,12,13,13a-tetrahydro-9-oxo-, 1,1-dimethylethyl ester, (13aS)-;Ro 16-6028;Ro 16-6028/000;tert-Butyl (13aS)-8-bromo-9-oxo-11,12,13,13a-tetrahydro-9H-imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylate;8-Bromo-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11b-triaza-benzo[g]cyclopenta[e]azulene-3-carboxylic acid tert-butyl ester; |
| Density: | 1.56 g/cm3 |
| Boiling Point: | 594.3 °C at 760 mmHg |
| Flash Point: | 313.2 °C |
| Solubility: | DMSO: 24 mg/mL, soluble |
| Safety: | 22-24/25 |
| PSA: | 64.43000 |
| LogP: | 3.81870 |
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Specification
The Bretazenil, with the CAS registry number 84379-13-5, is also known as 9H-Imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylic acid, 8-bromo-11,12,13,13a-tetrahydro-9-oxo-, 1,1-dimethylethyl ester, (13aS)-. This chemical's molecular formula is C19H20BrN3O3 and molecular weight is 418.28. What's more, its systematic name is tert-butyl (13aS)-8-bromo-9-oxo-11,12,13,13a-tetrahydro-9H-imidazo[1,5-a]pyrrolo[2,1-c][1,4]benzodiazepine-1-carboxylate. Its classification codes are: (1)Anti-anxiety agent; (2)Anti-anxiety agents; (3)Anticonvulsants; (4)Central Nervous System Agents. You should not breathe dust. When using it, you must avoid contact with skin. Bretazenil is an imidazopyrrolobenzodiazepine anxiolytic drug which is derived from the benzodiazepine family, and was invented in 1988.
Physical properties of Bretazenil are: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.51; (4)ACD/LogD (pH 7.4): 2.51; (5)ACD/BCF (pH 5.5): 47.99; (6)ACD/BCF (pH 7.4): 47.99; (7)ACD/KOC (pH 5.5): 555.86; (8)ACD/KOC (pH 7.4): 555.87; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 64.43 Å2; (13)Index of Refraction: 1.685; (14)Molar Refractivity: 101.5 cm3; (15)Molar Volume: 266.9 cm3; (16)Polarizability: 40.24×10-24cm3; (17)Surface Tension: 53.8 dyne/cm; (18)Density: 1.56 g/cm3; (19)Flash Point: 313.2 °C; (20)Enthalpy of Vaporization: 88.59 kJ/mol; (21)Boiling Point: 594.3 °C at 760 mmHg; (22)Vapour Pressure: 4.29E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)C1=C2C3CCCN3C(=O)C4=C(N2C=N1)C=CC=C4Br
(2)Isomeric SMILES: CC(C)(C)OC(=O)C1=C2[C@@H]3CCCN3C(=O)C4=C(N2C=N1)C=CC=C4Br
(3)InChI: InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1
(4)InChIKey: LWUDDYHYYNNIQI-ZDUSSCGKSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD | oral | > 312mg/kg (312mg/kg) | Drugs of the Future. Vol. 13, Pg. 730, 1988. |