2-chloro-N-cyclohexylpyridine-4-carboxamide

• ChemBase ID: 299652
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: c1cnc(cc1C(=O)NC1CCCCC1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C12H15ClN2O/c13-11-8-9(6-7-14-11)12(16)15-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,15,16)
• InChIKey: SRZWKLQNIJMNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclohexylpyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-cyclohexylpyridine-4-carboxamide
• Synonyms: 2-Chloro-N-cyclohexylisonicotinamide; 2-Chloro-N-cyclohexylpyridine-4-carboxamide

Database IDs

• CAS Number: 1019075-20-7
• MDL Number: MFCD10585738
• PubChem SID: 180685183
• PubChem CID: 25518684

CALCULATED PROPERTIES

• Acid pKa: 13.916792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4533815
• LogD (pH = 7.4): 2.453382
• Log P: 2.453382
• Molar Refractivity: 64.7565 cm^3
• Polarizability: 24.532991 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• 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%