2-hydroxy-2-(pyridin-3-yl)cyclohexan-1-one

• ChemBase ID: 800321
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C1(=O)C(CCCC1)(c1cnccc1)O
• Canonical SMILES: O=C1CCCCC1(O)c1cccnc1
• InChI: InChI=1S/C11H13NO2/c13-10-5-1-2-6-11(10,14)9-4-3-7-12-8-9/h3-4,7-8,14H,1-2,5-6H2
• InChIKey: JXCDTKJBXRBNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(pyridin-3-yl)cyclohexan-1-one
• IUPAC Traditional name: 2-hydroxy-2-(pyridin-3-yl)cyclohexan-1-one
• Synonyms: 2-Hydroxy-2-pyridin-3-yl-cyclohexanone

Database IDs

• CAS Number: 886362-93-2

CALCULATED PROPERTIES

• Acid pKa: 12.171684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1510508
• LogD (pH = 7.4): 1.1992204
• Log P: 1.1998869
• Molar Refractivity: 52.16 cm^3
• Polarizability: 20.437225 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%