2,5-dioxo-1-[(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanoyl)oxy]pyrrolidine-3-sulfonic acid sodium

• ChemBase编号: 134185
• 分子式: C14H19N3NaO8S2
• 平均质量: 444.43573
• 单一同位素质量: 444.05112586
• SMILES: C1C(C(=O)N(C1=O)OC(=O)CCCCC1C2C(CS1)NC(=O)N2)S(=O)(=O)O.[Na]
• Canonical SMILES: O=C(ON1C(=O)CC(C1=O)S(=O)(=O)O)CCCCC1SCC2C1NC(=O)N2.[Na]
• InChI: InChI=1S/C14H19N3O8S2.Na/c18-10-5-9(27(22,23)24)13(20)17(10)25-11(19)4-2-1-3-8-12-7(6-26-8)15-14(21)16-12;/h7-9,12H,1-6H2,(H2,15,16,21)(H,22,23,24)
• InChIKey: WEECOOCIRDDPES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-1-[(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanoyl)oxy]pyrrolidine-3-sulfonic acid sodium
• IUPAC传统名: 2,5-dioxo-1-[(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanoyl)oxy]pyrrolidine-3-sulfonic acid sodium
• 别名: Sulfosuccinimidyl biotin; Biotin 3-sulfo-N-hydroxysuccinimide ester sodium salt

登记号

• CAS号: 119616-38-5
• MDL号: MFCD00078535
• PubChem SID: 24891813; 162228462
• PubChem CID: 16219034

理论计算性质

• Acid pKa: -1.254043
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.387766
• LogD (pH = 7.4): -3.387981
• Log P: -2.3702526
• 摩尔折射率: 90.5845 cm^3
• 极化性: 36.84649 Å^3
• 极化表面积: 159.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF: soluble50 mg/mL; H2O: soluble10 mg/mL
• 外观: powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 63-20/21/22-36/37/38
• 安全公开号: 22-26-36
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335-H361
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90% (TLC)

详细说明

Sigma Aldrich - B5161

Application
Water soluble biotinylation reagent. Typically coupled to primary amine in the pH range 6.5-8.5.