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

• ChemBase编号: 176545
• 分子式: C18H23N3O10
• 平均质量: 441.38932
• 单一同位素质量: 441.13834395
• SMILES: c1(c(cccc1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CCN(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(CC(=O)O)CCN(c1ccccc1N(CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C18H23N3O10/c22-14(23)7-19(8-15(24)25)5-6-20(9-16(26)27)12-3-1-2-4-13(12)21(10-17(28)29)11-18(30)31/h1-4H,5-11H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)
• InChIKey: FZOMSGHPGOZGKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[bis(carboxymethyl)amino]ethyl}({2-[bis(carboxymethyl)amino]phenyl})amino)acetic acid
• IUPAC传统名: ({2-[bis(carboxymethyl)amino]ethyl}({2-[bis(carboxymethyl)amino]phenyl})amino)acetic acid
• 别名: Ph-DTPA; N-[2-[Bis(carboxymethyl)amino]ethyl]-N-[2-[bis(carboxymethyl)amino]phenyl]glycine; Phenyleneethylenetriamine Pentaacetic Acid

登记号

• CAS号: 126736-75-2
• PubChem SID: 164232455
• PubChem CID: 4179818

理论计算性质

• Acid pKa: 2.528648
• 质子受体: 13
• 质子供体: 5
• LogD (pH = 5.5): -10.138499
• LogD (pH = 7.4): -16.285051
• Log P: -3.2832735
• 摩尔折射率: 103.3573 cm^3
• 极化性: 39.221416 Å^3
• 极化表面积: 196.22 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

• 外观: Off-White Solid
• 熔点: >300°C

详细说明

Toronto Research Chemicals - P319900

A useful precursor of a bifunctional chelating agents.

参考文献

• Gouin, S.G., et al.: Tetrahedron Letters, 43, 3003 (2002)