Bretazenil - ≥97% , CAS No.84379-13-5

CAS: 84379-13-5 Cat. No.: B769186 分子式: C₁₉H₂₀BrN₃O₃ 分子量: 418.28 PubChem CID: 107926

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

仕様と純度

≥97%

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥97%

名前と識別子

• カノニカル・スマイル: CC(C)(C)OC(=O)C1=C2C3CCCN3C(=O)C4=C(N2C=N1)C=CC=C4Br
• IUPAC Name: tert-butyl (7S)-14-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
• InChIKey: LWUDDYHYYNNIQI-ZDUSSCGKSA-N
• 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
• 異性体SMILES: CC(C)(C)OC(=O)C1=C2[C@@H]3CCCN3C(=O)C4=C(N2C=N1)C=CC=C4Br
• WGKドイツ: 3
• RTECS: NJ5899850
• PubChem CID: 107926
• 分子量: 418.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazo[1,5-a][1,4]benzodiazepines
• Alternative Parents: 1,4-diazepines Carbonylimidazoles Aryl bromides Benzenoids N-substituted imidazoles Vinylogous halides Vinylogous amides Tertiary carboxylic acid amides Pyrrolidines Heteroaromatic compounds Carboxylic acid esters Lactams Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organopnictogen compounds Organobromides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,5-a][1,4]benzodiazepine - Para-diazepine - Imidazole-4-carbonyl group - Aryl bromide - Aryl halide - N-substituted imidazole - Benzenoid - Azole - Imidazole - Pyrrolidine - Vinylogous amide - Vinylogous halide - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxylic acid ester - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organobromide - Organic oxygen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as imidazo[1,5-a][1,4]benzodiazepines. These are compounds containing an imidazole ring and a 1,4-benzodiazepine ring system, both sharing one nitrogen atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

化学的性質と物理的性質

• 分子量: 418.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 417.069 Da
• Monoisotopic Mass: 417.069 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 593.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 84379-13-5, the molecular formula is C19H20BrN3O3, and the molecular weight is 418.28 g/mol. InChIKey LWUDDYHYYNNIQI-ZDUSSCGKSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.