2-chloro-N-cyclopropylpyridine-4-carboxamide

• ChemBase ID: 33510
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: C(=O)(NC1CC1)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C9H9ClN2O/c10-8-5-6(3-4-11-8)9(13)12-7-1-2-7/h3-5,7H,1-2H2,(H,12,13)
• InChIKey: CEOBTDBKBVPZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclopropylpyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-cyclopropylpyridine-4-carboxamide
• Synonyms: 2-Chloro-N-cyclopropylisonicotinamide

Database IDs

• CAS Number: 959241-13-5
• MDL Number: MFCD09864587
• PubChem SID: 160996817
• PubChem CID: 25219251

CALCULATED PROPERTIES

• Acid pKa: 13.916764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1196756
• LogD (pH = 7.4): 1.119676
• Log P: 1.1196761
• Molar Refractivity: 50.9535 cm^3
• Polarizability: 19.037525 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false