6-amino-5-chloropyridine-3-carboxamide

• ChemBase ID: 266095
• Molecular Formular: C6H6ClN3O
• Molecular Mass: 171.58434
• Monoisotopic Mass: 171.01993951
• SMILES: c1(C(=O)N)cc(c(nc1)N)Cl
• Canonical SMILES: NC(=O)c1cnc(c(c1)Cl)N
• InChI: InChI=1S/C6H6ClN3O/c7-4-1-3(6(9)11)2-10-5(4)8/h1-2H,(H2,8,10)(H2,9,11)
• InChIKey: SIFCEAQIQZCADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-chloropyridine-3-carboxamide
• IUPAC Traditional name: 6-amino-5-chloropyridine-3-carboxamide
• Synonyms: 6-amino-5-chloropyridine-3-carboxamide

Database IDs

• MDL Number: MFCD15209582
• PubChem SID: 164322005
• PubChem CID: 47002581

CALCULATED PROPERTIES

• Acid pKa: 13.854666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.028742498
• LogD (pH = 7.4): -0.024267305
• Log P: -0.024210064
• Molar Refractivity: 42.7982 cm^3
• Polarizability: 15.401737 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 0.279

Product Information

• Purity: 95%