2-chloro-N-methyl-N-phenylpyridine-4-carboxamide

• ChemBase ID: 284895
• Molecular Formular: C13H11ClN2O
• Molecular Mass: 246.69224
• Monoisotopic Mass: 246.05599066
• SMILES: C(=O)(N(c1ccccc1)C)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C13H11ClN2O/c1-16(11-5-3-2-4-6-11)13(17)10-7-8-15-12(14)9-10/h2-9H,1H3
• InChIKey: KODDOLFSXIQFSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1019383-16-4
• MDL Number: MFCD11128617
• PubChem SID: 180670426
• PubChem CID: 28375984

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.535746
• LogD (pH = 7.4): 2.535746
• Log P: 2.535746
• Molar Refractivity: 68.4166 cm^3
• Polarizability: 25.811838 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.025

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-62
• TSCA Listed: 否
• 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%