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

• ChemBase编号: 172490
• 分子式: C16H22N4O9
• 平均质量: 414.36728
• 单一同位素质量: 414.1386783
• SMILES: C(CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N1C(=O)C=CC1=O
• Canonical SMILES: O=C(CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O)NCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C16H22N4O9/c21-11(17-3-4-20-12(22)1-2-13(20)23)7-18(8-14(24)25)5-6-19(9-15(26)27)10-16(28)29/h1-2H,3-10H2,(H,17,21)(H,24,25)(H,26,27)(H,28,29)
• InChIKey: PFNWAIQNRXJGKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[bis(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-[bis(carboxymethyl)amino]ethyl}({[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamoyl}methyl)amino)acetic acid
• 别名: [N-(2-Maleimidoethyl]ethylenediamine-N,N,N',N'-tetraacetic Acid, Monoamide, Technical Grade

登记号

• CAS号: 1185102-85-5
• PubChem SID: 164228400
• PubChem CID: 29982814

理论计算性质

• Acid pKa: 1.4241006
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): -9.45853
• LogD (pH = 7.4): -12.595234
• Log P: -5.951164
• 摩尔折射率: 95.3436 cm^3
• 极化性: 36.727844 Å^3
• 极化表面积: 184.86 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMF; DMSO; Water
• 外观: Pale Yellow Solid
• 熔点: 120-122°C

安全信息

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

详细说明

Toronto Research Chemicals - M138480

A heterobifunctional crosslinking reagent. Approximately 80% pure, contains EDTA.