3-(6-Aminopyridin-3-yl)-N-cyclopropylbenzamide - ≥95% , CAS No.1314985-40-4

CAS: 1314985-40-4 Cat. No.: A1327998 Molecular Weight: 253.3 PubChem CID: 56777482

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC1NC(=O)C2=CC=CC(=C2)C3=CN=C(C=C3)N
• IUPAC Name: 3-(6-aminopyridin-3-yl)-N-cyclopropylbenzamide
• InChIKey: KVKAXVWVYBHJRI-UHFFFAOYSA-N
• INCHI: 1S/C15H15N3O/c16-14-7-4-12(9-17-14)10-2-1-3-11(8-10)15(19)18-13-5-6-13/h1-4,7-9,13H,5-6H2,(H2,16,17)(H,18,19)
• Isomeric SMILES: C1CC1NC(=O)C2=CC=CC(=C2)C3=CN=C(C=C3)N
• PubChem CID: 56777482
• Molecular Weight: 253.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Benzamides Benzoyl derivatives Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - Benzamide - Benzoic acid or derivatives - Benzoyl - Aminopyridine - Monocyclic benzene moiety - Benzenoid - Imidolactam - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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: 253.300 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 253.122 Da
• Monoisotopic Mass: 253.122 Da
• Topological Polar Surface Area: 68.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 329.000
• 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