(2H3)methyl(methyl)[2-(10H-phenothiazin-10-yl)propyl]amine hydrochloride

• ChemBase编号: 171847
• 分子式: C17H21ClN2S
• 平均质量: 320.88004
• 单一同位素质量: 320.11139736
• SMILES: c1ccc2c(c1)N(c1c(S2)cccc1)C(CN(C)C)C.Cl
• Canonical SMILES: CN(CC(N1c2ccccc2Sc2c1cccc2)C)C.Cl
• InChI: InChI=1S/C17H20N2S.ClH/c1-13(12-18(2)3)19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H
• InChIKey: RISCHQYUHLQSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₃)methyl(methyl)[2-(10H-phenothiazin-10-yl)propyl]amine hydrochloride
• IUPAC传统名: (^2H₃)methyl(methyl)[2-(phenothiazin-10-yl)propyl]amine hydrochloride
• 别名: N,N,β-Trimethyl-10H-phenothiazine-10-ethanamine-d3 Hydrochloride; 10-[2-(Dimethylamino-d3)-1-methylethyl]phenothiazine Monohydrochloride; Iso Promethazine-d3 Hydrochloride

登记号

• CAS号: 1329835-09-7
• PubChem SID: 164227757
• PubChem CID: 71749583

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0832671
• LogD (pH = 7.4): 2.6735065
• Log P: 4.287571
• 摩尔折射率: 88.5049 cm^3
• 极化性: 34.15416 Å^3
• 极化表面积: 6.48 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 - I822502

Labelled Promethazine (P757000) impurity.

参考文献

• Gasco, M.R., et al.: J. Pharma. Sci., 68, 612 (1979)