1,1-dicyclohexyl-2-(pyridin-2-yl)ethan-1-ol

• ChemBase ID: 167184
• Molecular Formular: C19H29NO
• Molecular Mass: 287.43966
• Monoisotopic Mass: 287.22491455
• SMILES: C1(C(C2CCCCC2)(Cc2ccccn2)O)CCCCC1
• Canonical SMILES: OC(C1CCCCC1)(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C19H29NO/c21-19(16-9-3-1-4-10-16,17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h7-8,13-14,16-17,21H,1-6,9-12,15H2
• InChIKey: UJDBDPAWHPQPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dicyclohexyl-2-(pyridin-2-yl)ethan-1-ol
• IUPAC Traditional name: 1,1-dicyclohexyl-2-(pyridin-2-yl)ethanol
• Synonyms: α,α-Dicyclohexyl-2-pyridineethanol; 2',2'-Dicyclohexyl-2'-hydroxy-2-ethylpyridine

Database IDs

• CAS Number: 102658-00-4
• PubChem SID: 162261317
• PubChem CID: 20348863

CALCULATED PROPERTIES

• Acid pKa: 14.104741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3562717
• LogD (pH = 7.4): 4.5162945
• Log P: 4.5188107
• Molar Refractivity: 85.944 cm^3
• Polarizability: 34.314053 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol

DETAILS

Toronto Research Chemicals - D438850

Intermediate in the preparation of Perhexiline.