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

• ChemBase ID: 172039
• Molecular Formular: C13H17Cl2NO
• Molecular Mass: 274.18618
• Monoisotopic Mass: 273.06871953
• SMILES: C1CCCC(C1=O)(NC)c1ccccc1Cl.Cl
• Canonical SMILES: CNC1(CCCCC1=O)c1ccccc1Cl.Cl
• InChI: InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H
• InChIKey: VCMGMSHEPQENPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-chloro(^2H₄)phenyl]-2-(methylamino)cyclohexan-1-one hydrochloride
• IUPAC Traditional name: 2-[2-chloro(^2H₄)phenyl]-2-(methylamino)cyclohexan-1-one hydrochloride
• Synonyms: 2-(2-Chlorophenyl-d4)-2-(methylamino)cyclohexanone Hydrochloride; (+/-)-2-(o-Chlorophenyl-d4)-2-(methylamino)cyclohexanone Hydrochloride; (+/-)-Ketamine-d4 Hydrochloride; CI 581-d4; CL369-d4; Calipsol-d4; Kalipsol-d4; Ketaject-d4; Ketalar-d4; Ketanarkon-d4; Ketanest-d4; Ketavet-d4; Ketolar-d4; Vetalar-d4; Ketamine-d4 Hydrochloride

Database IDs

• CAS Number: 1246815-97-3
• PubChem SID: 164227949
• PubChem CID: 71749666

CALCULATED PROPERTIES

• Acid pKa: 18.783304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4100732
• LogD (pH = 7.4): 3.0185769
• Log P: 3.3473027
• Molar Refractivity: 65.5538 cm^3
• Polarizability: 25.961695 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Brown Solid
• Melting Point: >230°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - K165302

Labelled Ketamine. Anesthetic (intravenous). Controlled substance (depressant).

REFERENCES

• Sass, W.C., et al.: Anal. Profiles Drug Subs., 6, 297 (1977)
• Reich, D.L., et al.: Can. J. Anaesth., 36, 186 (1977)