N-[1-(2,6-dimethylphenoxy)(2H6)propan-2-yl]hydroxylamine; oxalic acid

• ChemBase编号: 170873
• 分子式: C13H19NO6
• 平均质量: 285.29306
• 单一同位素质量: 285.12123733
• SMILES: c1(cccc(c1OCC(NO)C)C)C.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.ONC(COc1c(C)cccc1C)C
• InChI: InChI=1S/C11H17NO2.C2H2O4/c1-8-5-4-6-9(2)11(8)14-7-10(3)12-13;3-1(4)2(5)6/h4-6,10,12-13H,7H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: PNGGHGAOQPZGES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,6-dimethylphenoxy)(^2H₆)propan-2-yl]hydroxylamine; oxalic acid
• IUPAC传统名: N-[1-(2,6-dimethylphenoxy)(^2H₆)propan-2-yl]hydroxylamine; oxalic acid
• 别名: (+/-)-1-(2,6-Dimethylphenoxy)-N-hydroxy-2-propanamine-d6 Ethanedioate; N-Hydroxy Mexiletine-d6 Oxalate

登记号

• PubChem SID: 164226783
• PubChem CID: 71749174

理论计算性质

• Acid pKa: 15.630592
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.548378
• LogD (pH = 7.4): 2.5703595
• Log P: 2.570647
• 摩尔折射率: 67.2296 cm^3
• 极化性: 22.2055 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H948027

A labelled Mexiletine (M340800) metabolite.

参考文献

• Vandamme, N., et al.: J. Cardiovasc. Pharmacol., 21, 77 (1993)
• Senda, C., et al.: Xenobiotica, 33, 871 (1993)
• Yarov-Yarovoy, V., et al.: J. Biol. Chem., 277, 35393 (1993)