2-chloro-N-cyclohexylpyridine-3-carboxamide

• ChemBase ID: 49744
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: C(=O)(c1c(nccc1)Cl)NC1CCCCC1
• Canonical SMILES: O=C(c1cccnc1Cl)NC1CCCCC1
• InChI: InChI=1S/C12H15ClN2O/c13-11-10(7-4-8-14-11)12(16)15-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,15,16)
• InChIKey: DWMGLWCQLGOYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclohexylpyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-cyclohexylpyridine-3-carboxamide
• Synonyms: 2-Chloro-N-cyclohexylnicotinamide; 2-chloro-N-cyclohexylpyridine-3-carboxamide; 2-Chloro-N-cyclohexylnicotinamide; 2-氯-N-环己基烟碱

Database IDs

• CAS Number: 57841-70-0
• MDL Number: MFCD01344059
• PubChem SID: 162054507
• PubChem CID: 3151864

CALCULATED PROPERTIES

• Acid pKa: 12.743199
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4533808
• LogD (pH = 7.4): 2.4533803
• Log P: 2.453382
• Molar Refractivity: 64.7565 cm^3
• Polarizability: 24.548225 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.041

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 99%