2-[(dimethylamino)methyl]cyclohexan-1-one hydrochloride

• ChemBase ID: 74404
• Molecular Formular: C9H18ClNO
• Molecular Mass: 191.69832
• Monoisotopic Mass: 191.10769188
• SMILES: O=C1C(CCCC1)CN(C)C.Cl
• Canonical SMILES: CN(CC1CCCCC1=O)C.Cl
• InChI: InChI=1S/C9H17NO.ClH/c1-10(2)7-8-5-3-4-6-9(8)11;/h8H,3-7H2,1-2H3;1H
• InChIKey: CLVHTSWMNNSUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]cyclohexan-1-one hydrochloride
• IUPAC Traditional name: 2-[(dimethylamino)methyl]cyclohexan-1-one hydrochloride
• Synonyms: 2-[(Dimethylamino)methyl]cyclohexanone Hydrochloride; Dimethyl((2-oxocyclohexyl)methyl)ammonium Chloride; NSC 12467; NSC 620461; 2-(Bismethyl)aminomethylcyclohexanone Hydrochloride; 2-(Dimethylaminomethyl)-1-cyclohexanone hydrochloride 98%

Database IDs

• CAS Number: 42036-65-7
• MDL Number: MFCD00102580
• PubChem SID: 162039323
• PubChem CID: 359482

CALCULATED PROPERTIES

• Acid pKa: 19.161072
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6315693
• LogD (pH = 7.4): 0.041869506
• Log P: 1.4591559
• Molar Refractivity: 46.3234 cm^3
• Polarizability: 18.177366 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-151°C

DETAILS

Toronto Research Chemicals - B585445

An impurity found in Tramadol (T712500).

REFERENCES

• Medvedovici, A. et al.: J. Pharmac. Biomed. Anal., 34, 67 (2004)