2,5-dioxopyrrolidin-1-yl 2-[bis({2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl})amino]acetate

• ChemBase编号: 155891
• 分子式: C18H18N4O12
• 平均质量: 482.35512
• 单一同位素质量: 482.09212204
• SMILES: C1CC(=O)N(C1=O)OC(=O)CN(CC(=O)ON1C(=O)CCC1=O)CC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CN(CC(=O)ON1C(=O)CCC1=O)CC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C18H18N4O12/c23-10-1-2-11(24)20(10)32-16(29)7-19(8-17(30)33-21-12(25)3-4-13(21)26)9-18(31)34-22-14(27)5-6-15(22)28/h1-9H2
• InChIKey: CYIJYHIEQLQITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 2-[bis({2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl})amino]acetate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 2-[bis({2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl})amino]acetate
• 别名: Tri(N-succinimidyl) nitrilotriacetate; Nitrilotriacetic acid tri(N-succinimidyl) ester

登记号

• CAS号: 401514-72-5
• MDL号: MFCD02258953
• PubChem SID: 162250029; 24867728
• PubChem CID: 4150925

理论计算性质

• Acid pKa: 17.228277
• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): -3.267127
• LogD (pH = 7.4): -3.2671244
• Log P: -3.2671244
• 摩尔折射率: 99.9033 cm^3
• 极化性: 40.094456 Å^3
• 极化表面积: 194.28 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: ~169 °C (dec.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97.0% (N)
• 级别: purum
• Empirical Formula (Hill Notation): C18H18N4O12

详细说明

Sigma Aldrich - 44211

Application
Crosslinking agent for compounds carrying an amino group