5,6-dichloropyridine-3-carboxamide

• ChemBase ID: 61646
• Molecular Formular: C6H4Cl2N2O
• Molecular Mass: 191.01476
• Monoisotopic Mass: 189.97006812
• SMILES: c1(C(=O)N)cc(c(nc1)Cl)Cl
• Canonical SMILES: NC(=O)c1cnc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H4Cl2N2O/c7-4-1-3(6(9)11)2-10-5(4)8/h1-2H,(H2,9,11)
• InChIKey: MPXFKNFJVCEHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloropyridine-3-carboxamide
• IUPAC Traditional name: 5,6-dichloropyridine-3-carboxamide
• Synonyms: 5,6-Dichloronicotinamide; 5,6-Dichloropyridine-3-carboxamide

Database IDs

• CAS Number: 75291-84-8
• MDL Number: MFCD00052827
• PubChem SID: 162027387
• PubChem CID: 2782167

CALCULATED PROPERTIES

• Acid pKa: 13.01066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0344802
• LogD (pH = 7.4): 1.0344812
• Log P: 1.0344802
• Molar Refractivity: 43.6504 cm^3
• Polarizability: 16.280214 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C; 223 - 225 °C; 223-225°C
• Hydrophobicity(logP): 1.117

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%