2-chloro-N-ethyl-N-phenylpyridine-4-carboxamide

• ChemBase ID: 299779
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: Clc1nccc(c1)C(=O)N(c1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1ccnc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C14H13ClN2O/c1-2-17(12-6-4-3-5-7-12)14(18)11-8-9-16-13(15)10-11/h3-10H,2H2,1H3
• InChIKey: UAHHOAQHOBRGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1019383-76-6
• MDL Number: MFCD11522872
• PubChem SID: 180685310
• PubChem CID: 43176376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.892554
• LogD (pH = 7.4): 2.892554
• Log P: 2.892554
• Molar Refractivity: 73.1652 cm^3
• Polarizability: 27.651262 Å^3
• Polar Surface Area: 33.2 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
• 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%