Bretazenil supplier | CasNO.84379-13-5

Name
Bretazenil
EINECS
CAS No. 84379-13-5
Article Data2
CAS DataBase
Density 1.56 g/cm³
Solubility DMSO: 24 mg/mL, soluble
Melting Point
Formula C₁₉H₂₀BrN₃O₃
Boiling Point 594.3 °C at 760 mmHg
Molecular Weight 418.29
Flash Point 313.2 °C
Transport Information
Appearance
Safety 22-24/25
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 64.43000
LogP 3.81870

Bretazenil 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.

Product Name

Bretazenil

Bretazenil Specification

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