1-{[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methoxy]methyl}-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase编号: 3708
• 分子式: C10H8N2O5
• 平均质量: 236.18092
• 单一同位素质量: 236.04332137
• SMILES: O=C1C=CC(=O)N1COCN1C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1COCN1C(=O)C=CC1=O
• InChI: InChI=1S/C10H8N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2
• InChIKey: UTRLJOWPWILGSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methoxy]methyl}-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC传统名: 1-{[(2,5-dioxopyrrol-1-yl)methoxy]methyl}pyrrole-2,5-dione
• 别名: 1,1'-(1,6-Hexanediyl)bis-1H-pyrrole-2,5-dione; 1,6-Maleimidohexane; GMBMI; N,N'-Hexamethylenebis[maleimide]; N,N'-Hexamethylenedimaleimide; NSC 12818; BMH; 1,6-Bis(maleimido)hexane; 1-[Pyrrol-1-Yl-2,5-Dione-Methoxymethyl]-Pyrrole-2,5-Dione

登记号

• CAS号: 4856-87-5
• PubChem SID: 160967146; 46504948
• PubChem CID: 84836

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8227523
• LogD (pH = 7.4): -0.8227523
• Log P: -0.8227523
• 摩尔折射率: 55.1897 cm^3
• 极化性: 20.685703 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.45
• LOG S: -1.35
• 溶解度: 1.04e+01 g/l

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Off-White to Pale Yellow Solid
• 熔点: 136-137°C

安全信息

• 保存条件: -20°C Freezer

详细说明

DrugBank - DB04085

Drug information: experimental

Toronto Research Chemicals - B475500

A sulfhydryl reactive homobifunctional crosslinking reagent. Under mild conditions, will permit irreversible cross-linking of sulfhydral containing compounds at a pH range of 6.5 to 7.5.Spacer Arm: 16.1 Angstroms

参考文献

• Partis, M.D., et al.: J. Prot. Chem., 2, 263 (1983)
• Garant, M., et al.: Biochem., 39, 7178 (1983)
• Costantini, P., et al.: Oncogene, 19, 307 (1983)