6-chloro-N-cyclopropylpyridine-3-carboxamide

• ChemBase ID: 252480
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: C(=O)(c1cnc(cc1)Cl)NC1CC1
• Canonical SMILES: Clc1ccc(cn1)C(=O)NC1CC1
• InChI: InChI=1S/C9H9ClN2O/c10-8-4-1-6(5-11-8)9(13)12-7-2-3-7/h1,4-5,7H,2-3H2,(H,12,13)
• InChIKey: PMSOZHXVTCVGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-cyclopropylpyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-cyclopropylpyridine-3-carboxamide
• Synonyms: 6-chloro-N-cyclopropylnicotinamide

Database IDs

• MDL Number: MFCD08444345
• PubChem SID: 164308390
• PubChem CID: 9449822

CALCULATED PROPERTIES

• Acid pKa: 13.881988
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1196755
• LogD (pH = 7.4): 1.119676
• Log P: 1.1196761
• Molar Refractivity: 50.9535 cm^3
• Polarizability: 19.039452 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.254

Product Information

• Purity: 95%