2-[(2-{2-[bis(carboxymethyl)amino]ethoxy}ethyl)(carboxymethyl)amino]acetic acid

• ChemBase编号: 162159
• 分子式: C12H20N2O9
• 平均质量: 336.2952
• 单一同位素质量: 336.11688023
• SMILES: N(CCOCCN(CC(=O)O)CC(=O)O)(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(CC(=O)O)CCOCCN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
• InChIKey: SLVOVFVZZFUEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{2-[bis(carboxymethyl)amino]ethoxy}ethyl)(carboxymethyl)amino]acetic acid
• IUPAC传统名: baeta
• 别名: N,N’-(Oxydi-2,1-ethanediyl)bis[N-(carboxymethyl)-glycine; [Oxybis(ethylenenitrilo)]tetra-acetic Acid 2,2-Bis[bis(carboxymethyl)amino]diethyl Ether; Diaminodiethylethertetraacetic Acid; EEDTA; Bis(2-aminoethyl) Ether N,N,N',N'-Tetraacetic Acid

登记号

• CAS号: 923-73-9
• PubChem SID: 162256294
• PubChem CID: 13540

理论计算性质

• Acid pKa: 1.8994616
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): -12.118697
• LogD (pH = 7.4): -14.541859
• Log P: -7.710039
• 摩尔折射率: 73.3891 cm^3
• 极化性: 29.071844 Å^3
• 极化表面积: 164.91 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - B403000

A calcium selective chelating agent.