2-amino-2-(2-chlorophenyl)cyclohexan-1-one

• ChemBase ID: 175662
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: C1CCCC(C1=O)(c1ccccc1Cl)N
• Canonical SMILES: O=C1CCCCC1(N)c1ccccc1Cl
• InChI: InChI=1S/C12H14ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8,14H2
• InChIKey: BEQZHFIKTBVCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2-chlorophenyl)cyclohexan-1-one
• IUPAC Traditional name: 2-amino-2-(2-chlorophenyl)cyclohexan-1-one
• Synonyms: 2-Amino-2-(2-chlorophenyl)cyclohexanone; (+/-)-Norketamine; 2-(o-Chlorophenyl)-2-aminocyclohexanone; 2-Amino-2-(o-chlorophenyl)cyclohexanone; N-Demethylketamine; Norketamine

Database IDs

• CAS Number: 35211-10-0
• PubChem SID: 164231572
• PubChem CID: 123767

CALCULATED PROPERTIES

• Acid pKa: 18.744236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96668905
• LogD (pH = 7.4): 2.5721366
• Log P: 2.9147222
• Molar Refractivity: 60.7792 cm^3
• Polarizability: 24.108206 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Brown Oil

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - N692050

A metabolite of Ketamine (K165300).

REFERENCES

• Sullivan, H., et al.: J. Med. Chem., 16, 909 (1973)
• Moreton, J., et al.: J. Pharmacol. Exp. Ther., 203, 303 (1973)
• Lin, H., et al.: J. Food Drug Anal., 13, 107 (1973)