3-aminopyridine-4-carboxamide hydrochloride

• ChemBase ID: 278991
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: c1(C(=O)N)c(N)cncc1.Cl
• Canonical SMILES: NC(=O)c1ccncc1N.Cl
• InChI: InChI=1S/C6H7N3O.ClH/c7-5-3-9-2-1-4(5)6(8)10;/h1-3H,7H2,(H2,8,10);1H
• InChIKey: XEHDKTBGPZQJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopyridine-4-carboxamide hydrochloride
• IUPAC Traditional name: 3-aminopyridine-4-carboxamide hydrochloride
• Synonyms: 3-aminopyridine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD20233571
• PubChem SID: 164334901
• PubChem CID: 54595083

CALCULATED PROPERTIES

• Acid pKa: 14.122762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5799135
• 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

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 0.112

Product Information

• Purity: 95%