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

• ChemBase ID: 299484
• Molecular Formular: C14H13ClN2O2
• Molecular Mass: 276.71822
• Monoisotopic Mass: 276.06655535
• SMILES: COc1ccc(cc1)CNC(=O)c1ccnc(c1)Cl
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C14H13ClN2O2/c1-19-12-4-2-10(3-5-12)9-17-14(18)11-6-7-16-13(15)8-11/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: WITLOCPGBPXBKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1019373-47-7
• MDL Number: MFCD12550369
• PubChem SID: 180685015
• PubChem CID: 28376140

CALCULATED PROPERTIES

• Acid pKa: 13.567387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.220913
• LogD (pH = 7.4): 2.2209132
• Log P: 2.2209134
• Molar Refractivity: 74.8181 cm^3
• Polarizability: 28.162453 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• 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%