2,5-dioxopyrrolidin-1-yl 2-[2-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}oxy)ethanesulfonyl]ethyl carbonate

• ChemBase编号: 153742
• 分子式: C14H16N2O12S
• 平均质量: 436.34804
• 单一同位素质量: 436.04239496
• SMILES: C1CC(=O)N(C1=O)OC(=O)OCCS(=O)(=O)CCOC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)OCCS(=O)(=O)CCOC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C14H16N2O12S/c17-9-1-2-10(18)15(9)27-13(21)25-5-7-29(23,24)8-6-26-14(22)28-16-11(19)3-4-12(16)20/h1-8H2
• InChIKey: XUDGDVPXDYGCTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 2-[2-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}oxy)ethanesulfonyl]ethyl carbonate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 2-[2-({[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}oxy)ethanesulfonyl]ethyl carbonate
• 别名: BSOCOES; Bis[2-(N-succinimidyl-oxycarbonyloxy)ethyl] sulfone; 1,1'-[Sulfonylbis(2,1-ethanediyloxycarbonyloxy)]bis-2,5-pyrrolidinedione; NSC 338309; Bis[2-(succinimidooxycarbonyloxy)ethyl] Sulfone

登记号

• CAS号: 57683-72-4
• EC号: 260-904-8
• MDL号: MFCD00047123
• Beilstein号: 1521053
• PubChem SID: 162247881; 24886547
• PubChem CID: 93771

理论计算性质

• Acid pKa: 17.333178
• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): -1.8085816
• LogD (pH = 7.4): -1.8085816
• Log P: -1.8085816
• 摩尔折射率: 85.244 cm^3
• 极化性: 35.478443 Å^3
• 极化表面积: 179.96 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

• 溶解度: Acetone; DMSO
• 外观: White Solid
• 熔点: 168-170°C; 169-173 °C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97.0% (CHN)
• Empirical Formula (Hill Notation): C14H16N2O12S

详细说明

Sigma Aldrich - 73361

Other Notes
Homobifunctional crosslinking reagent for proteins1,2,3; cross-linking reagents used as molecular rulers4

Toronto Research Chemicals - B585000

An amine reactive homobifunctional crosslinking reagent. Used to crosslink β-endorphin to opioid receptors.Spacer Arm: 13.0 Angstroms

参考文献

• Zarling, D.A., et al.: J. Immunol., 124, 913 (1980)
• Howard, A.D., et al.: J. Biol. Chem., 260, 10833 (1980)
• Bouizar, Z., et al.: Eur. J. Biochem., 155, 141 (1986)