2-chloro-N-cyclopropylpyridine-3-carboxamide

• ChemBase ID: 28226
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: C(=O)(c1c(nccc1)Cl)NC1CC1
• Canonical SMILES: O=C(c1cccnc1Cl)NC1CC1
• InChI: InChI=1S/C9H9ClN2O/c10-8-7(2-1-5-11-8)9(13)12-6-3-4-6/h1-2,5-6H,3-4H2,(H,12,13)
• InChIKey: LITZGZJSHGMLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclopropylpyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-cyclopropylpyridine-3-carboxamide
• Synonyms: 2-Chloro-N-cyclopropylnicotinamide

Database IDs

• CAS Number: 25764-78-7
• MDL Number: MFCD03379357
• PubChem SID: 160991533
• PubChem CID: 4154551

CALCULATED PROPERTIES

• Acid pKa: 12.743172
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1196748
• LogD (pH = 7.4): 1.1196743
• Log P: 1.1196761
• Molar Refractivity: 50.9535 cm^3
• Polarizability: 19.05244 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