3-chloropyridine-4-carboxamide

• ChemBase ID: 248855
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: c1(C(=O)N)c(Cl)cncc1
• Canonical SMILES: NC(=O)c1ccncc1Cl
• InChI: InChI=1S/C6H5ClN2O/c7-5-3-9-2-1-4(5)6(8)10/h1-3H,(H2,8,10)
• InChIKey: PPLLAHQNNDKXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropyridine-4-carboxamide
• IUPAC Traditional name: 3-chloropyridine-4-carboxamide
• Synonyms: 3-chloropyridine-4-carboxamide

Database IDs

• MDL Number: MFCD09907954
• PubChem SID: 164304765
• PubChem CID: 23436897

CALCULATED PROPERTIES

• Acid pKa: 12.45125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2101564
• LogD (pH = 7.4): 0.21026053
• Log P: 0.21025836
• Molar Refractivity: 37.7843 cm^3
• Polarizability: 14.242131 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.255

Product Information

• Purity: 95%