6-chloro-N-propylpyridine-3-carboxamide

• ChemBase ID: 261498
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: c1(C(=O)NCCC)cnc(cc1)Cl
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C9H11ClN2O/c1-2-5-11-9(13)7-3-4-8(10)12-6-7/h3-4,6H,2,5H2,1H3,(H,11,13)
• InChIKey: CFWYGEMTTSEELO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-propylpyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-propylpyridine-3-carboxamide
• Synonyms: 6-chloro-N-propylpyridine-3-carboxamide; 6-chloro-N-propylnicotinamide

Database IDs

• CAS Number: 54864-85-6
• MDL Number: MFCD08691892
• PubChem SID: 164317408
• PubChem CID: 20114287

CALCULATED PROPERTIES

• Acid pKa: 13.779093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5334413
• LogD (pH = 7.4): 1.5334418
• Log P: 1.5334419
• Molar Refractivity: 53.0149 cm^3
• Polarizability: 19.752918 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 1.958

Product Information

• Purity: 95%