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

• ChemBase ID: 86815
• Molecular Formular: C12H8Cl2N2O
• Molecular Mass: 267.11072
• Monoisotopic Mass: 266.00136825
• SMILES: N(c1ccccc1Cl)C(=O)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C12H8Cl2N2O/c13-9-3-1-2-4-10(9)16-12(17)8-5-6-15-11(14)7-8/h1-7H,(H,16,17)
• InChIKey: UPDYFOQZRUIKIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-chlorophenyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-(2-chlorophenyl)pyridine-4-carboxamide
• Synonyms: N4-(2-chlorophenyl)-2-chloroisonicotinamide; 2-Chloro-N-(2-chlorophenyl)isonicotinamide; 2-Chloro-N-(2-chlorophenyl)pyridine-4-carboxamide

Database IDs

• CAS Number: 680217-40-7
• MDL Number: MFCD00277894
• PubChem SID: 162073931
• PubChem CID: 2800354

CALCULATED PROPERTIES

• Acid pKa: 11.921523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2757246
• LogD (pH = 7.4): 3.2757123
• Log P: 3.2757246
• Molar Refractivity: 70.1055 cm^3
• Polarizability: 25.888393 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%