hydrate methyl 2-(3,4-dichlorophenyl)-2-{[2-(dimethylamino)ethyl]amino}acetate dihydrochloride

• ChemBase编号: 266106
• 分子式: C13H22Cl4N2O3
• 平均质量: 396.13738
• 单一同位素质量: 394.03845329
• SMILES: c1(C(C(=O)OC)NCCN(C)C)cc(c(cc1)Cl)Cl.Cl.Cl.O
• Canonical SMILES: COC(=O)C(c1ccc(c(c1)Cl)Cl)NCCN(C)C.O.Cl.Cl
• InChI: InChI=1S/C13H18Cl2N2O2.2ClH.H2O/c1-17(2)7-6-16-12(13(18)19-3)9-4-5-10(14)11(15)8-9;;;/h4-5,8,12,16H,6-7H2,1-3H3;2*1H;1H2
• InChIKey: YBCFQBIEJYXPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hydrate methyl 2-(3,4-dichlorophenyl)-2-{[2-(dimethylamino)ethyl]amino}acetate dihydrochloride
• IUPAC传统名: hydrate methyl 2-(3,4-dichlorophenyl)-2-{[2-(dimethylamino)ethyl]amino}acetate dihydrochloride
• 别名: methyl 2-(3,4-dichlorophenyl)-2-{[2-(dimethylamino)ethyl]amino}acetate hydrate dihydrochloride

登记号

• MDL号: MFCD15209588
• PubChem SID: 164322016
• PubChem CID: 47002589

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39623788
• LogD (pH = 7.4): 1.3228298
• Log P: 2.5941622
• 摩尔折射率: 77.5337 cm^3
• 极化性: 30.826504 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 171 - 173°C
• 疏水性(logP): 2.987

产品相关信息

• 纯度: 95%