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

• ChemBase编号: 266105
• 分子式: C12H20Cl4N2O3
• 平均质量: 382.1108
• 单一同位素质量: 380.02280323
• SMILES: c1(C(C(=O)O)NCCN(C)C)cc(c(cc1)Cl)Cl.Cl.Cl.O
• Canonical SMILES: CN(CCNC(c1ccc(c(c1)Cl)Cl)C(=O)O)C.O.Cl.Cl
• InChI: InChI=1S/C12H16Cl2N2O2.2ClH.H2O/c1-16(2)6-5-15-11(12(17)18)8-3-4-9(13)10(14)7-8;;;/h3-4,7,11,15H,5-6H2,1-2H3,(H,17,18);2*1H;1H2
• InChIKey: FJCGHTJGBATVKO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD15209587
• PubChem SID: 164322015
• PubChem CID: 47002587

理论计算性质

• Acid pKa: 1.3857179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19252017
• LogD (pH = 7.4): -0.07685261
• Log P: -0.07651631
• 摩尔折射率: 72.7646 cm^3
• 极化性: 28.749945 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.957

产品相关信息

• 纯度: 95%