2-chloro-N-propylpyridine-3-carboxamide

• ChemBase ID: 49279
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: c1(C(=O)NCCC)c(nccc1)Cl
• Canonical SMILES: CCCNC(=O)c1cccnc1Cl
• InChI: InChI=1S/C9H11ClN2O/c1-2-5-12-9(13)7-4-3-6-11-8(7)10/h3-4,6H,2,5H2,1H3,(H,12,13)
• InChIKey: UPOCZVXEQZKZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-propylpyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-propylpyridine-3-carboxamide
• Synonyms: 2-chloro-N-propylpyridine-3-carboxamide; 2-Chloro-N-propylnicotinamide

Database IDs

• CAS Number: 52943-23-4
• MDL Number: MFCD03387820
• PubChem SID: 162054042
• PubChem CID: 4286757

CALCULATED PROPERTIES

• Acid pKa: 12.624745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5334406
• LogD (pH = 7.4): 1.5334396
• Log P: 1.5334419
• Molar Refractivity: 53.0149 cm^3
• Polarizability: 19.766018 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 1.128

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%