2-amino-6-chloropyridine-3-carboxamide

• ChemBase ID: 61943
• Molecular Formular: C6H6ClN3O
• Molecular Mass: 171.58434
• Monoisotopic Mass: 171.01993951
• SMILES: c1(c(ccc(n1)Cl)C(=O)N)N
• Canonical SMILES: Nc1nc(Cl)ccc1C(=O)N
• InChI: InChI=1S/C6H6ClN3O/c7-4-2-1-3(6(9)11)5(8)10-4/h1-2H,(H2,8,10)(H2,9,11)
• InChIKey: RZXHKUYBBAQDGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloropyridine-3-carboxamide
• IUPAC Traditional name: 2-amino-6-chloropyridine-3-carboxamide
• Synonyms: 2-Amino-6-chloro-3-pyridinecarboxamide; 2-AMINO-6-CHLORONICOTINAMIDE

Database IDs

• CAS Number: 64321-24-0
• MDL Number: MFCD12024435
• PubChem SID: 162027682
• PubChem CID: 22607643

CALCULATED PROPERTIES

• Acid pKa: 13.756261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.84590405
• LogD (pH = 7.4): 0.8459665
• Log P: 0.8459671
• Molar Refractivity: 43.8595 cm^3
• Polarizability: 15.445608 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%