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84379-13-5

Basic Information
CAS No.: 84379-13-5
Name: Bretazenil
Article Data: 2
Molecular Structure:
Molecular Structure of 84379-13-5 (Bretazenil)
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
Raw Materials
2769-72-4
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  • Bretazenil cas  84379-13-5

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    84379-13-5

    Bretazenil cas 84379-13-5

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    Bretazenil cas 84379-13-5Appearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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  • Bretazenil

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    84379-13-5

    Bretazenil

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  • Bretazenil

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    84379-13-5

    Bretazenil

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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.