2-{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl]({[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}methyl)amino}acetic acid

• ChemBase编号: 172489
• 分子式: C20H29N5O11
• 平均质量: 515.47116
• 单一同位素质量: 515.18635677
• SMILES: C(CNC(=O)CN(CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O)CC(=O)O)N1C(=O)C=CC1=O
• Canonical SMILES: OC(=O)CN(CC(=O)NCCN1C(=O)C=CC1=O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C20H29N5O11/c26-14(21-3-4-25-15(27)1-2-16(25)28)9-23(11-18(31)32)7-5-22(10-17(29)30)6-8-24(12-19(33)34)13-20(35)36/h1-2H,3-13H2,(H,21,26)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
• InChIKey: RWDIQDVCYXIARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl]({[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}methyl)amino}acetic acid
• IUPAC传统名: {[2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)ethyl]({[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamoyl}methyl)amino}acetic acid
• 别名: 3,6,9-Tris(carboxymethyl)-14-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-11-oxo-3,6,9,12-tetraazatetradecanoic Acid; [N-(2-Maleimidoethyl)]diethylenetriaminepentaacetic Acid Monoamide

登记号

• CAS号: 180152-82-3
• PubChem SID: 164228399
• PubChem CID: 10744415

理论计算性质

• Acid pKa: 2.0849123
• 质子受体: 14
• 质子供体: 5
• LogD (pH = 5.5): -11.1496105
• LogD (pH = 7.4): -15.810973
• Log P: -7.1880727
• 摩尔折射率: 119.4473 cm^3
• 极化性: 46.198387 Å^3
• 极化表面积: 225.4 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: Off-White to Pale Yellow Solid
• 熔点: 91-95°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M138460

A heterobifunctional crosslinking reagent.