2-chloro-N-phenylpyridine-4-carboxamide

• ChemBase ID: 269835
• Molecular Formular: C12H9ClN2O
• Molecular Mass: 232.66566
• Monoisotopic Mass: 232.0403406
• SMILES: C(=O)(Nc1ccccc1)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C12H9ClN2O/c13-11-8-9(6-7-14-11)12(16)15-10-4-2-1-3-5-10/h1-8H,(H,15,16)
• InChIKey: LTAXNWGTCKPZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-phenylpyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-phenylpyridine-4-carboxamide
• Synonyms: 2-chloro-N-phenylpyridine-4-carboxamide; 2-Chloro-N-phenylisonicotinamide; 2-Chloro-N-phenylpyridine-4-carboxamide; 2-chloro-N-phenylisonicotinamide

Database IDs

• CAS Number: 80194-83-8; 133928-67-3
• MDL Number: MFCD09817650
• PubChem SID: 164325745
• PubChem CID: 15075715

CALCULATED PROPERTIES

• Acid pKa: 12.892705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.67168
• LogD (pH = 7.4): 2.6716788
• Log P: 2.67168
• Molar Refractivity: 65.3007 cm^3
• Polarizability: 23.974133 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.689

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%; 97%