4,6-dichloropyridine-3-carboxamide

• ChemBase ID: 45203
• Molecular Formular: C6H4Cl2N2O
• Molecular Mass: 191.01476
• Monoisotopic Mass: 189.97006812
• SMILES: c1(c(cc(nc1)Cl)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1cnc(cc1Cl)Cl
• InChI: InChI=1S/C6H4Cl2N2O/c7-4-1-5(8)10-2-3(4)6(9)11/h1-2H,(H2,9,11)
• InChIKey: IQVYHPUXNYVYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloropyridine-3-carboxamide
• IUPAC Traditional name: 4,6-dichloropyridine-3-carboxamide
• Synonyms: 4,6-Dichloronicotinamide

Database IDs

• CAS Number: 70593-57-6
• MDL Number: MFCD01646073
• PubChem SID: 162049966
• PubChem CID: 600044

CALCULATED PROPERTIES

• Acid pKa: 12.088473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0344801
• LogD (pH = 7.4): 1.0344882
• Log P: 1.0344802
• Molar Refractivity: 43.6504 cm^3
• Polarizability: 16.259544 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155 °C; 153-155°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 97%; 98%