6-cyclohexyl-4-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 166284
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c1(=O)cc(cc([nH]1)C1CCCCC1)C
• Canonical SMILES: Cc1cc([nH]c(=O)c1)C1CCCCC1
• InChI: InChI=1S/C12H17NO/c1-9-7-11(13-12(14)8-9)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,13,14)
• InChIKey: USGUFDUEIADEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclohexyl-4-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-cyclohexyl-4-methyl-1H-pyridin-2-one
• Synonyms: 6-Cyclohexyl-4-methyl-2(1H)-pyridinone; 6-Cyclohexyl-4-methyl-2(1H)-pyridone; N-Deshydroxy Ciclopirox

Database IDs

• CAS Number: 67587-24-0
• PubChem SID: 162260417
• PubChem CID: 71315668

CALCULATED PROPERTIES

• Acid pKa: 11.771428
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.219771
• LogD (pH = 7.4): 2.219755
• Log P: 2.2197711
• Molar Refractivity: 59.1428 cm^3
• Polarizability: 22.102184 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D289995

Ciclopirox (C432800) impurity.