2-{[bis(2H3)methylamino]methyl}cyclohexan-1-one

• ChemBase ID: 162424
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: C1(=O)CCCCC1CN(C)C
• Canonical SMILES: CN(CC1CCCCC1=O)C
• InChI: InChI=1S/C9H17NO/c1-10(2)7-8-5-3-4-6-9(8)11/h8H,3-7H2,1-2H3
• InChIKey: QDHLEFBSGUGHCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[bis(^2H₃)methylamino]methyl}cyclohexan-1-one
• IUPAC Traditional name: 2-{[bis(^2H₃)methylamino]methyl}cyclohexan-1-one
• Synonyms: 2-[[Di(methyl-d3)amino]methyl]cyclohexanone-d6; NSC 222825-d6; 2-(Bismethyl)aminomethylcyclohexanone-d6

Database IDs

• CAS Number: 873928-71-3
• PubChem SID: 162256559
• PubChem CID: 45038380

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

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - B585450

An impurity found in tramadol (T712500).

REFERENCES

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