6-chloro-N-(3-chlorophenyl)pyridine-3-carboxamide

• ChemBase ID: 268598
• Molecular Formular: C12H8Cl2N2O
• Molecular Mass: 267.11072
• Monoisotopic Mass: 266.00136825
• SMILES: C(=O)(c1cnc(cc1)Cl)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1ccc(cn1)C(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C12H8Cl2N2O/c13-9-2-1-3-10(6-9)16-12(17)8-4-5-11(14)15-7-8/h1-7H,(H,16,17)
• InChIKey: JTGXPCRCNGYWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(3-chlorophenyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-(3-chlorophenyl)pyridine-3-carboxamide
• Synonyms: 6-chloro-N-(3-chlorophenyl)pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD07262047
• PubChem SID: 164324508
• PubChem CID: 7733907

CALCULATED PROPERTIES

• Acid pKa: 10.893479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2757225
• LogD (pH = 7.4): 3.2755923
• Log P: 3.2757246
• Molar Refractivity: 70.1055 cm^3
• Polarizability: 25.878365 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 3.447

Product Information

• Purity: 95%