6-amino-6-(2-chlorophenyl)cyclohex-2-en-1-one

• ChemBase ID: 165671
• Molecular Formular: C12H12ClNO
• Molecular Mass: 221.68278
• Monoisotopic Mass: 221.06074169
• SMILES: C1=CCCC(C1=O)(c1ccccc1Cl)N
• Canonical SMILES: O=C1C=CCCC1(N)c1ccccc1Cl
• InChI: InChI=1S/C12H12ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-3,5-7H,4,8,14H2
• InChIKey: BXBPJMHHWPXBJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-6-(2-chlorophenyl)cyclohex-2-en-1-one
• IUPAC Traditional name: 6-amino-6-(2-chlorophenyl)cyclohex-2-en-1-one
• Synonyms: 6-Amino-6-(2-chlorophenyl)-2-cyclohexen-1-one; 5,6-Dehydronorketamine; Dehydro Norketamine

Database IDs

• CAS Number: 57683-62-2
• PubChem SID: 162259804
• PubChem CID: 162835

CALCULATED PROPERTIES

• Acid pKa: 17.156898
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0358531
• LogD (pH = 7.4): 2.6107748
• Log P: 2.9125457
• Molar Refractivity: 61.8725 cm^3
• Polarizability: 23.866215 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: Tan Solid
• Melting Point: 121-123°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D229950

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)