Cinazepam , CAS No.172986-25-3

CAS: 172986-25-3 Cat. No.: C1341633 Summenformel: C₁₉H₁₄BrClN₂O₅ Molekulargewicht: 465.7

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Specifications

Storage

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Aktionsart

AGONIST

Namen und Kennungen

• Kanonisches Lächeln: C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Br)OC(=O)CCC(=O)O)Cl
• IUPAC Name: 4-[[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]oxy]-4-oxobutanoic acid
• InChIKey: NQTRBZXDWMDXAQ-UHFFFAOYSA-N
• INCHI: 1S/C19H14BrClN2O5/c20-10-5-6-14-12(9-10)17(11-3-1-2-4-13(11)21)23-19(18(27)22-14)28-16(26)8-7-15(24)25/h1-6,9,19H,7-8H2,(H,22,27)(H,24,25)
• Molekulargewicht: 465.7

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Alpha amino acids and derivatives Fatty acid esters Chlorobenzenes Aryl bromides Aryl chlorides Dicarboxylic acids and derivatives Secondary carboxylic acid amides Lactams Ketimines Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Alpha-amino acid or derivatives - Halobenzene - Fatty acid ester - Chlorobenzene - Aryl bromide - Aryl chloride - Dicarboxylic acid or derivatives - Benzenoid - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Lactam - Carboxylic acid ester - Secondary carboxylic acid amide - Ketimine - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Carboxylic acid - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Imine - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 465.700 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 463.977 Da
• Monoisotopic Mass: 463.977 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 658.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1