ethyl 3-[bis(2H3)methylamino]-2-(4-hydroxyphenyl)propanoate

• ChemBase编号: 165539
• 分子式: C13H19NO3
• 平均质量: 237.29486
• 单一同位素质量: 237.13649347
• SMILES: c1cc(ccc1C(C(=O)OCC)CN(C)C)O
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)O)CN(C)C
• InChI: InChI=1S/C13H19NO3/c1-4-17-13(16)12(9-14(2)3)10-5-7-11(15)8-6-10/h5-8,12,15H,4,9H2,1-3H3
• InChIKey: CETBJSBSTMXHOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[bis(^2H₃)methylamino]-2-(4-hydroxyphenyl)propanoate
• IUPAC传统名: ethyl 3-[bis(^2H₃)methylamino]-2-(4-hydroxyphenyl)propanoate
• 别名: α-[[(Dimethyl-d6)amino]methyl]-4-hydroxybenzeneacteic Acid Ethyl Ester; Ethyl 3-[(Dimethyl-d6)amino]-2-(4-hydroxyphenyl)propionate; Decyclohexanol-ethoxycarbonyl-O-desmethyl Venlafaxine-d6

登记号

• PubChem SID: 162259672
• PubChem CID: 71315255

理论计算性质

• Acid pKa: 9.551795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2134498
• LogD (pH = 7.4): 0.50072235
• Log P: 1.4996789
• 摩尔折射率: 66.9402 cm^3
• 极化性: 26.11016 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D226952

A labelled impurity of O-Desmethylvenlafaxine (D296500).