N-Desmethylclobazam (nor-Clobazam) - ≥98% , CAS No.22316-55-8

CAS: 22316-55-8 Cat. No.: N695018 EC Number: 244-909-2 PubChem CID: 89657

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(=O)NC2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3
• IUPAC Name: 7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione
• InChIKey: RRTVVRIFVKKTJK-UHFFFAOYSA-N
• INCHI: 1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)
• Isomeric SMILES: C1C(=O)NC2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3
• Alternate CAS: 22316-55-8
• PubChem CID: 89657
• MeSH Entry Terms: demethylclobazam;N-desmethylclobazam;norclobazam

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodiazepines
• Alternative Parents: 1,4-diazepines Benzene and substituted derivatives Aryl chlorides 1,3-dicarbonyl compounds Tertiary carboxylic acid amides Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodiazepine - Para-diazepine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,3-dicarbonyl compound - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 286.710 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 286.051 Da
• Monoisotopic Mass: 286.051 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 395.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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