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

• ChemBase编号: 171664
• 分子式: C10H15IN2O7
• 平均质量: 402.13977
• 单一同位素质量: 401.99239883
• SMILES: C(N(C(=O)CI)CCN(CC(=O)O)CC(=O)O)C(=O)O
• Canonical SMILES: ICC(=O)N(CC(=O)O)CCN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C10H15IN2O7/c11-3-7(14)13(6-10(19)20)2-1-12(4-8(15)16)5-9(17)18/h1-6H2,(H,15,16)(H,17,18)(H,19,20)
• InChIKey: RRFVJTIQDLAUIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(N-{2-[bis(carboxymethyl)amino]ethyl}-2-iodoacetamido)acetic acid
• IUPAC传统名: (N-{2-[bis(carboxymethyl)amino]ethyl}-2-iodoacetamido)acetic acid
• 别名: N-Iodoacetyl-N,N',N'-ethylenediaminetriacetic Acid

登记号

• PubChem SID: 164227574
• PubChem CID: 71749507

理论计算性质

• Acid pKa: 2.0064838
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -8.779023
• LogD (pH = 7.4): -11.272935
• Log P: -3.9225109
• 摩尔折射率: 73.616 cm^3
• 极化性: 29.142618 Å^3
• 极化表面积: 135.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - I685640

A chelatic analog of EDTA with possible NO scavenging ability.