Oxazepam acetate , CAS No.1824-74-4

CAS: 1824-74-4 Cat. No.: O1045637 EC Number: 217-359-6 PubChem CID: 102697

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)OC1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
• IUPAC Name: (7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate
• InChIKey: FYRWUTOZBRWYCS-UHFFFAOYSA-N
• INCHI: 1S/C17H13ClN2O3/c1-10(21)23-17-16(22)19-14-8-7-12(18)9-13(14)15(20-17)11-5-3-2-4-6-11/h2-9,17H,1H3,(H,19,22)
• Isomeric SMILES: CC(=O)OC1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
• Alternate CAS: 1824-74-4
• PubChem CID: 102697
• MeSH Entry Terms: oxazepam 3-acetate;oxazepam acetate;oxazepam acetate, (+,-)-isomer;oxazepam acetate, (R)-(-)-isomer;oxazepam acetate, (S)-(+)-isomer;oxazepam acetate, 2-one-2-(14)C-labeled cpd;oxazepam-3-acetate;rac-OXA

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Alpha amino acids and derivatives Benzene and substituted derivatives Aryl chlorides Secondary carboxylic acid amides Lactams Ketimines Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Alpha-amino acid or derivatives - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Carboxylic acid ester - Ketimine - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic oxygen compound - Imine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 328.700 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 328.061 Da
• Monoisotopic Mass: 328.061 Da
• Topological Polar Surface Area: 67.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 502.000
• 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