2-({[(2-{2-[bis(carboxymethyl)amino]acetamido}ethyl)carbamoyl]methyl}(carboxymethyl)amino)acetic acid

• ChemBase编号: 167453
• 分子式: C14H22N4O10
• 平均质量: 406.34528
• 单一同位素质量: 406.13359292
• SMILES: C(N(CC(=O)NCCNC(=O)CN(CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O
• Canonical SMILES: O=C(CN(CC(=O)O)CC(=O)O)NCCNC(=O)CN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C14H22N4O10/c19-9(3-17(5-11(21)22)6-12(23)24)15-1-2-16-10(20)4-18(7-13(25)26)8-14(27)28/h1-8H2,(H,15,19)(H,16,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)
• InChIKey: CFJIQDDBMKYUBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2-{2-[bis(carboxymethyl)amino]acetamido}ethyl)carbamoyl]methyl}(carboxymethyl)amino)acetic acid
• IUPAC传统名: ({[(2-{2-[bis(carboxymethyl)amino]acetamido}ethyl)carbamoyl]methyl}(carboxymethyl)amino)acetic acid
• 别名: 3,12-Bis(carboxymethyl)-5,10-dioxo-3,6,9,12-tetraazatetradecanedioic Acid Hemihydrate; Ethylenebis(iminocarbonylmethylenenitrilo)]tetraacetic Acid; DGENTA; N,N'-Diglycylethylenediamine-N'',N'',N''',N'''-tetraacetic Acid Hemihydrate

登记号

• PubChem SID: 162261586
• PubChem CID: 5086535

理论计算性质

• Acid pKa: 2.2552447
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): -11.232707
• LogD (pH = 7.4): -16.772253
• Log P: -7.0448856
• 摩尔折射率: 87.9526 cm^3
• 极化性: 34.615425 Å^3
• 极化表面积: 213.88 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: 205-210°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D446000

A new octadentate chelating agent.

参考文献

• Motekaitis, R.J.,et al.: J.A.C.S., 92, 4223 (1970)