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

• ChemBase ID: 299735
• Molecular Formular: C13H11ClN2O2
• Molecular Mass: 262.69164
• Monoisotopic Mass: 262.05090528
• SMILES: COc1cccc(c1)NC(=O)c1ccnc(c1)Cl
• Canonical SMILES: COc1cccc(c1)NC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C13H11ClN2O2/c1-18-11-4-2-3-10(8-11)16-13(17)9-5-6-15-12(14)7-9/h2-8H,1H3,(H,16,17)
• InChIKey: HOLXQLKLZXZJBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 902499-14-3
• MDL Number: MFCD11522873
• PubChem SID: 180685266
• PubChem CID: 28376060

CALCULATED PROPERTIES

• Acid pKa: 12.579602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5140088
• LogD (pH = 7.4): 2.5140061
• Log P: 2.5140088
• Molar Refractivity: 71.7639 cm^3
• Polarizability: 26.508 Å^3
• Polar Surface Area: 51.22 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%