1-[2-chloro(2H4)phenyl]cyclohexan-1-ol

• ChemBase ID: 171066
• Molecular Formular: C12H15ClO
• Molecular Mass: 210.6999
• Monoisotopic Mass: 210.08114278
• SMILES: C1CCCC(C1)(c1ccccc1Cl)O
• Canonical SMILES: Clc1ccccc1C1(O)CCCCC1
• InChI: InChI=1S/C12H15ClO/c13-11-7-3-2-6-10(11)12(14)8-4-1-5-9-12/h2-3,6-7,14H,1,4-5,8-9H2
• InChIKey: SGPNTBVCSTWPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro(^2H₄)phenyl]cyclohexan-1-ol
• IUPAC Traditional name: 1-[2-chloro(^2H₄)phenyl]cyclohexan-1-ol
• Synonyms: 1-(6-Chlorophenyl-2,3,4,5-d4)-cyclohexanol; 2-Hydroxy-2-(o-chlorophenyl-d4)cyclohexanol

Database IDs

• CAS Number: 1336986-05-0
• PubChem SID: 164226976
• PubChem CID: 71749249

CALCULATED PROPERTIES

• Acid pKa: 13.899216
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.53298
• LogD (pH = 7.4): 3.5329797
• Log P: 3.53298
• Molar Refractivity: 58.5825 cm^3
• Polarizability: 23.13967 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Oil

DETAILS

Toronto Research Chemicals - H949187

Used in the preparation of a labeled ketamine metabolites.

REFERENCES

• Sulake, R. Bioorg. Med. Chem. Lett. 21, 5719 (2011)