2,6-dichloropyridine-4-carboxamide

• ChemBase ID: 12215
• Molecular Formular: C6H4Cl2N2O
• Molecular Mass: 191.01476
• Monoisotopic Mass: 189.97006812
• SMILES: C(=O)(c1cc(nc(c1)Cl)Cl)N
• Canonical SMILES: NC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C6H4Cl2N2O/c7-4-1-3(6(9)11)2-5(8)10-4/h1-2H,(H2,9,11)
• InChIKey: CFYBBFGXTQBLQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloropyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dichloropyridine-4-carboxamide
• Synonyms: 2,6-Dichloroisonicotinamide

Database IDs

• CAS Number: 89281-13-0
• MDL Number: MFCD00052640
• PubChem SID: 160975522
• PubChem CID: 2781802

CALCULATED PROPERTIES

• Acid pKa: 13.000857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2546574
• LogD (pH = 7.4): 1.2546583
• Log P: 1.2546574
• Molar Refractivity: 44.7117 cm^3
• Polarizability: 16.298069 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-206°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false