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

• ChemBase编号: 74404
• 分子式: C9H18ClNO
• 平均质量: 191.69832
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]cyclohexan-1-one hydrochloride
• IUPAC传统名: 2-[(dimethylamino)methyl]cyclohexan-1-one hydrochloride
• 别名: 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%

登记号

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

理论计算性质

• Acid pKa: 19.161072
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.6315693
• LogD (pH = 7.4): 0.041869506
• Log P: 1.4591559
• 摩尔折射率: 46.3234 cm^3
• 极化性: 18.177366 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 147-151°C

详细说明

Toronto Research Chemicals - B585445

An impurity found in Tramadol (T712500).

参考文献

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