2-bromo-2-[2-chloro(2H4)phenyl]cyclohexan-1-one

• ChemBase ID: 162795
• Molecular Formular: C12H12BrClO
• Molecular Mass: 287.58008
• Monoisotopic Mass: 285.97600468
• SMILES: C1CCCC(C1=O)(c1ccccc1Cl)Br
• Canonical SMILES: O=C1CCCCC1(Br)c1ccccc1Cl
• InChI: InChI=1S/C12H12BrClO/c13-12(8-4-3-7-11(12)15)9-5-1-2-6-10(9)14/h1-2,5-6H,3-4,7-8H2
• InChIKey: DGTPCCJMDHTEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-[2-chloro(^2H₄)phenyl]cyclohexan-1-one
• IUPAC Traditional name: 2-bromo-2-[2-chloro(^2H₄)phenyl]cyclohexan-1-one
• Synonyms: 2-Bromo-2-(6-chlorophenyl-2,3,4,5-d4)-cyclohexanone; 2-Bromo-2-(6-chlorophenyl)cyclohexanone-d4

Database IDs

• CAS Number: 1336986-08-3
• PubChem SID: 162256930
• PubChem CID: 71314228

CALCULATED PROPERTIES

• Acid pKa: 19.198153
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5616913
• LogD (pH = 7.4): 4.5616913
• Log P: 4.5616913
• Molar Refractivity: 65.1562 cm^3
• Polarizability: 25.32778 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Oil

DETAILS

Toronto Research Chemicals - B682272

Used in the preparation of a labeled ketamine metabolites.

REFERENCES

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