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84379-13-5

Basic Information
CAS No.: 84379-13-5
Name: Bretazenil
Article Data: 2
Cas Database
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;
EINECS: N/A
Density: 1.56 g/cm3
Melting Point: N/A
Boiling Point: 594.3 °C at 760 mmHg
Flash Point: 313.2 °C
Solubility: DMSO: 24 mg/mL, soluble
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety: 22-24/25
Transport Information: N/A
PSA: 64.43000
LogP: 3.81870
Raw Materials
2769-72-4
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    CAS RN.: 84379-13-5 Molecular Weight: 418.2844 Molecular Formula: C19H20

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    Hubei Xinrunde Chemical Co., Ltd. dedicated to the development, production and marketing of chemicals which is specialized in Organic compounds; Active Pharmaceutical Ingredient(s)

  •  Hubei XinRunde Chemical Co., Ltd

     China (Mainland)  |  Contact Details

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    Tel:+8618874586545

    Address:No.43, Xinandu Industrial Park, East and West Lake District, Wuhan, Hubei, China

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  • Bretazenil

  • Casno:

    84379-13-5

    Bretazenil

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0/

    Comply with CP,JP,EP,US GradeAppearance:White Solid Storage:Stored under room temperature in cool and dry place Package:In 25KG paper or plastic drums Application:Used as pharmaceutical Intermeidate Transportation:Shipped as non- dangerous chemicals

    Who we are ? Located in Zhengzhou City, China , Henan Daken Chemical Co.,Ltd was Established in June ,1983.We have a 35 years history for fine chemical synthesis .Daken has young

  •  Henan DaKen Chemical CO.,LTD.

     China (Mainland)  |  Contact Details

    Business Type:Trading Company

    Tel:+86-371-55541817

    Address:No.56 Hongzhuan Road,Jinshui,Zhengzhou,450000,China

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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.