2-chloro-N-cyclohexyl-N-methylpyridine-4-carboxamide

• ChemBase ID: 299702
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: CN(C1CCCCC1)C(=O)c1ccnc(c1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C13H17ClN2O/c1-16(11-5-3-2-4-6-11)13(17)10-7-8-15-12(14)9-10/h7-9,11H,2-6H2,1H3
• InChIKey: PTFFBSRNCAHGTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclohexyl-N-methylpyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-cyclohexyl-N-methylpyridine-4-carboxamide
• Synonyms: 2-Chloro-N-cyclohexyl-N-methylisonicotinamide; 2-Chloro-N-cyclohexyl-N-methylpyridine-4-carboxamide

Database IDs

• CAS Number: 1019466-30-8
• MDL Number: MFCD11128628
• PubChem SID: 180685233
• PubChem CID: 43176371

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6770577
• LogD (pH = 7.4): 2.6770582
• Log P: 2.6770582
• Molar Refractivity: 69.6532 cm^3
• Polarizability: 26.368303 Å^3
• Polar Surface Area: 33.2 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%