5-chloropyridine-3-carboxamide

• ChemBase ID: 90601
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: n1cc(cc(c1)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1cc(Cl)cnc1
• InChI: InChI=1S/C6H5ClN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)
• InChIKey: LNNDTIIAQNGGPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloropyridine-3-carboxamide
• Synonyms: 5-Chloropyridine-3-carboxamide; 3-Carbamoyl-5-chloropyridine; 5-Chloronicotinamide

Database IDs

• CAS Number: 284040-69-3
• PubChem SID: 162077391
• PubChem CID: 593513

CALCULATED PROPERTIES

• Acid pKa: 13.012667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21017584
• LogD (pH = 7.4): 0.21025826
• Log P: 0.21025836
• Molar Refractivity: 37.7843 cm^3
• Polarizability: 14.228759 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant