4-chloropyridine-3-carboxamide

• ChemBase ID: 247816
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: c1(C(=O)N)c(Cl)ccnc1
• Canonical SMILES: NC(=O)c1cnccc1Cl
• InChI: InChI=1S/C6H5ClN2O/c7-5-1-2-9-3-4(5)6(8)10/h1-3H,(H2,8,10)
• InChIKey: MJYMDZGWIIUMJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7418-70-4
• MDL Number: MFCD10574692
• PubChem SID: 164303726
• PubChem CID: 352599

CALCULATED PROPERTIES

• Acid pKa: 12.121709
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.20934366
• LogD (pH = 7.4): 0.21025418
• Log P: 0.21025836
• Molar Refractivity: 37.7843 cm^3
• Polarizability: 14.231474 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%; 95+%; 98%