2-chloro-N-[(2-fluorophenyl)methyl]pyridine-4-carboxamide

• ChemBase ID: 299715
• Molecular Formular: C13H10ClFN2O
• Molecular Mass: 264.6827032
• Monoisotopic Mass: 264.04656885
• SMILES: c1ccc(c(c1)CNC(=O)c1ccnc(c1)Cl)F
• Canonical SMILES: Clc1nccc(c1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C13H10ClFN2O/c14-12-7-9(5-6-16-12)13(18)17-8-10-3-1-2-4-11(10)15/h1-7H,8H2,(H,17,18)
• InChIKey: LOGWZRDOFMDFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(2-fluorophenyl)methyl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-[(2-fluorophenyl)methyl]pyridine-4-carboxamide
• Synonyms: 2-Chloro-N-(2-fluorobenzyl)isonicotinamide; 2-Chloro-N-(2-fluorobenzyl)pyridine-4-carboxamide

Database IDs

• CAS Number: 954217-35-7
• MDL Number: MFCD09862982
• PubChem SID: 180685246
• PubChem CID: 24903420

CALCULATED PROPERTIES

• Acid pKa: 12.874028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.521286
• LogD (pH = 7.4): 2.5212853
• Log P: 2.5212867
• Molar Refractivity: 68.5713 cm^3
• Polarizability: 25.343649 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• 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%