3-amino-6-chloropyridine-2-carboxamide

• ChemBase ID: 241336
• Molecular Formular: C6H6ClN3O
• Molecular Mass: 171.58434
• Monoisotopic Mass: 171.01993951
• SMILES: c1(nc(ccc1N)Cl)C(=O)N
• Canonical SMILES: Clc1ccc(c(n1)C(=O)N)N
• InChI: InChI=1S/C6H6ClN3O/c7-4-2-1-3(8)5(10-4)6(9)11/h1-2H,8H2,(H2,9,11)
• InChIKey: ZGGQDDSXBIALBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-chloropyridine-2-carboxamide
• IUPAC Traditional name: 3-amino-6-chloropyridine-2-carboxamide
• Synonyms: 3-amino-6-chloropyridine-2-carboxamide

Database IDs

• CAS Number: 175358-01-7
• MDL Number: MFCD09750671
• PubChem SID: 164297246
• PubChem CID: 10749704

CALCULATED PROPERTIES

• Acid pKa: 14.2689705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6373599
• LogD (pH = 7.4): 0.63736
• Log P: 0.6373599
• Molar Refractivity: 43.174 cm^3
• Polarizability: 15.43702 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.879

Product Information

• Purity: 95%; 98%