3-aminopyridine-4-carboxamide

• ChemBase ID: 78961
• Molecular Formular: C6H7N3O
• Molecular Mass: 137.13928
• Monoisotopic Mass: 137.05891186
• SMILES: n1cc(c(cc1)C(=O)N)N
• Canonical SMILES: NC(=O)c1ccncc1N
• InChI: InChI=1S/C6H7N3O/c7-5-3-9-2-1-4(5)6(8)10/h1-3H,7H2,(H2,8,10)
• InChIKey: MRZUGOPPUMNHGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopyridine-4-carboxamide
• IUPAC Traditional name: 3-aminopyridine-4-carboxamide
• Synonyms: 3-Aminopyridine-4-carboxamide; 3-Aminoisonicotinamide; 3-aminopyridine-4-carboxamide

Database IDs

• CAS Number: 64188-97-2
• MDL Number: MFCD08235178
• PubChem SID: 162043724
• PubChem CID: 10749239

CALCULATED PROPERTIES

• Acid pKa: 14.122762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.57991374
• LogD (pH = 7.4): -0.5728038
• Log P: -0.57271224
• Molar Refractivity: 37.6799 cm^3
• Polarizability: 13.4382715 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.112

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%; 95+%