2-chloro-N-(4-chlorophenyl)pyridine-4-carboxamide

• ChemBase ID: 299493
• Molecular Formular: C12H8Cl2N2O
• Molecular Mass: 267.11072
• Monoisotopic Mass: 266.00136825
• SMILES: c1cc(ccc1NC(=O)c1ccnc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C12H8Cl2N2O/c13-9-1-3-10(4-2-9)16-12(17)8-5-6-15-11(14)7-8/h1-7H,(H,16,17)
• InChIKey: NEKIOWHVFAQSCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chlorophenyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-(4-chlorophenyl)pyridine-4-carboxamide
• Synonyms: 2-Chloro-N-(4-chlorophenyl)isonicotinamide; 2-Chloro-N-(4-chlorophenyl)pyridine-4-carboxamide

Database IDs

• CAS Number: 85726-26-7
• MDL Number: MFCD11128633
• PubChem SID: 180685024
• PubChem CID: 13082137

CALCULATED PROPERTIES

• Acid pKa: 12.580038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2757246
• LogD (pH = 7.4): 3.275722
• Log P: 3.2757246
• Molar Refractivity: 70.1055 cm^3
• Polarizability: 25.872448 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-62
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%