o-amino-N-(2-chloro-3-pyridyl)benzamide , CAS No.956-30-9

CAS: 956-30-9 Cat. No.: O1045560 Molecular Weight: 247.680 EC Number: 213-478-2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)NC2=C(N=CC=C2)Cl)N
• IUPAC Name: 2-amino-N-(2-chloropyridin-3-yl)benzamide
• InChIKey: WGPYXKVYVYAEIM-UHFFFAOYSA-N
• INCHI: 1S/C12H10ClN3O/c13-11-10(6-3-7-15-11)16-12(17)8-4-1-2-5-9(8)14/h1-7H,14H2,(H,16,17)
• Molecular Weight: 247.680

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzoic acids and derivatives
• Alternative Parents: Anthranilamides Aniline and substituted anilines Benzoyl derivatives 2-halopyridines Aryl chlorides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Anthranilamide - Benzamide - Benzoyl - Aniline or substituted anilines - 2-halopyridine - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Amine - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
• 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: 247.680 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 247.051 Da
• Monoisotopic Mass: 247.051 Da
• Topological Polar Surface Area: 68.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 274.000
• 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