2-[2-amino(2H6)propoxy]-1,3-dimethylbenzene hydrochloride

• ChemBase编号: 174608
• 分子式: C11H18ClNO
• 平均质量: 215.71972
• 单一同位素质量: 215.10769188
• SMILES: c1(cccc(c1OCC(N)C)C)C.Cl
• Canonical SMILES: CC(COc1c(C)cccc1C)N.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-8-5-4-6-9(2)11(8)13-7-10(3)12;/h4-6,10H,7,12H2,1-3H3;1H
• InChIKey: NFEIBWMZVIVJLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-amino(^2H₆)propoxy]-1,3-dimethylbenzene hydrochloride
• IUPAC传统名: 2-[2-amino(^2H₆)propoxy]-1,3-dimethylbenzene hydrochloride
• 别名: Katen-d6; Ko 1173-d6; Ko 1173Cl-d6; Mexilitene-d6; Mexitil-d6; Ritalmex-d6; Mexiletine-d6 Hydrochloride; 1-(2,6-Dimethylphenoxy)-2-propanamine-d6 Hydrochloride; 1-Methyl-2-(2,6-xylyloxy)ethylamine-d6 Hydrochloride

登记号

• PubChem SID: 164230518
• PubChem CID: 71750725

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.52837545
• LogD (pH = 7.4): 0.39041123
• Log P: 2.4620085
• 摩尔折射率: 54.9722 cm^3
• 极化性: 21.606678 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M340802

Labelled Mexiletine (M340800). Antiarrhythmic (class IB).

参考文献

• Singh, E.M., et al.: Br. J. Pharmacol., 44, 1 (1972)
• Scott, K.N., et al.: Drug Metab. Dispos., 1, 506 (1972)
• Chew, C.Y.C., et al.: Drugs, 17, 161 (1972)
• Abounassif, M.A., et al.: Anal. Profiles Drug Subs., 20, 433 (1972)