3-amino-2-chloropyridine-4-carboxamide

• ChemBase ID: 813342
• Molecular Formular: C6H6ClN3O
• Molecular Mass: 171.58434
• Monoisotopic Mass: 171.01993951
• SMILES: c1(c(c(ncc1)Cl)N)C(=O)N
• Canonical SMILES: NC(=O)c1ccnc(c1N)Cl
• InChI: InChI=1S/C6H6ClN3O/c7-5-4(8)3(6(9)11)1-2-10-5/h1-2H,8H2,(H2,9,11)
• InChIKey: QWUCBIZSYQTOAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-chloropyridine-4-carboxamide
• IUPAC Traditional name: 3-amino-2-chloropyridine-4-carboxamide
• Synonyms: 3-AMINO-2-CHLOROISONICOTINAMIDE

Database IDs

• CAS Number: 342899-34-7

CALCULATED PROPERTIES

• Acid pKa: 13.784698
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25150865
• LogD (pH = 7.4): 0.25150973
• Log P: 0.25150958
• Molar Refractivity: 43.546 cm^3
• Polarizability: 15.446574 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%