4-(4-chlorophenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine , CAS No.75220-84-7

CAS: 75220-84-7 Cat. No.: C1252910 Molecular Weight: 332.8

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1C(NC2=CC=CC=C2N=C1C3=CC=C(C=C3)Cl)C4=CC=CC=C4
• IUPAC Name: 4-(4-chlorophenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
• InChIKey: HGXLBVMEBUESSS-UHFFFAOYSA-N
• INCHI: 1S/C21H17ClN2/c22-17-12-10-16(11-13-17)21-14-20(15-6-2-1-3-7-15)23-18-8-4-5-9-19(18)24-21/h1-13,20,23H,14H2
• Molecular Weight: 332.8

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: Secondary alkylarylamines Chlorobenzenes Aralkylamines 1,4-diazepines Aryl chlorides Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodiazepine - Para-diazepine - Chlorobenzene - Aralkylamine - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Ketimine - Organic 1,3-dipolar compound - Azacycle - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Organochloride - Organohalogen compound - Imine - Hydrocarbon derivative - Amine - Organonitrogen compound - Organic nitrogen 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

Chemical and Physical Properties

• Molecular Weight: 332.800 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 332.108 Da
• Monoisotopic Mass: 332.108 Da
• Topological Polar Surface Area: 24.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 435.000
• 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