Lofendazam - ≥95% , CAS No.29176-29-2

CAS: 29176-29-2 Cat. No.: L1035499 EC Number: 249-488-9 PubChem CID: 71709

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNC2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3
• IUPAC Name: 7-chloro-5-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
• InChIKey: IUJQOUHDFKALCY-UHFFFAOYSA-N
• INCHI: 1S/C15H13ClN2O/c16-11-6-7-13-14(10-11)18(15(19)8-9-17-13)12-4-2-1-3-5-12/h1-7,10,17H,8-9H2
• Isomeric SMILES: C1CNC2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3
• Alternate CAS: 29176-29-2
• PubChem CID: 71709
• MeSH Entry Terms: 8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one;Bu 1014;Bu-1014

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: Beta amino acids and derivatives Secondary alkylarylamines 1,4-diazepines Benzene and substituted derivatives Aryl chlorides Tertiary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodiazepine - Beta amino acid or derivatives - Para-diazepine - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Secondary amine - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Amine - 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: 272.730 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 272.072 Da
• Monoisotopic Mass: 272.072 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 330.000
• 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