2-chloro-N-(3-fluorophenyl)pyridine-4-carboxamide

• ChemBase ID: 299662
• Molecular Formular: C12H8ClFN2O
• Molecular Mass: 250.6561232
• Monoisotopic Mass: 250.03091879
• SMILES: c1cc(cc(c1)F)NC(=O)c1ccnc(c1)Cl
• Canonical SMILES: Fc1cccc(c1)NC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C12H8ClFN2O/c13-11-6-8(4-5-15-11)12(17)16-10-3-1-2-9(14)7-10/h1-7H,(H,16,17)
• InChIKey: YHUIUUQXHGOUPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-fluorophenyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-(3-fluorophenyl)pyridine-4-carboxamide
• Synonyms: 2-Chloro-N-(3-fluorophenyl)isonicotinamide; 2-Chloro-N-(3-fluorophenyl)pyridine-4-carboxamide

Database IDs

• CAS Number: 1019323-09-1
• MDL Number: MFCD11128632
• PubChem SID: 180685193
• PubChem CID: 28376017

CALCULATED PROPERTIES

• Acid pKa: 12.127304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8143818
• LogD (pH = 7.4): 2.8143742
• Log P: 2.814382
• Molar Refractivity: 65.5171 cm^3
• Polarizability: 23.692467 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%