sodium 1-{4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexanecarbonyloxy}-2,5-dioxopyrrolidine-3-sulfonate

• ChemBase编号: 130823
• 分子式: C16H17N2NaO9S
• 平均质量: 436.36895
• 单一同位素质量: 436.05524542
• SMILES: C1CC(CCC1CN1C(=O)C=CC1=O)C(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: O=C(C1CCC(CC1)CN1C(=O)C=CC1=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C16H18N2O9S.Na/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)27-18-14(21)7-11(15(18)22)28(24,25)26;/h5-6,9-11H,1-4,7-8H2,(H,24,25,26);/q;+1/p-1
• InChIKey: VUFNRPJNRFOTGK-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 1-{4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexanecarbonyloxy}-2,5-dioxopyrrolidine-3-sulfonate
• IUPAC传统名: sodium 1-{4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyloxy}-2,5-dioxopyrrolidine-3-sulfonate
• 别名: Sulfo-SMCC; 4-(N-Maleimidomethyl)cyclohexane-1-carboxylic acid 3-sulfo-N-hydroxysuccinimide ester sodium salt

登记号

• CAS号: 92921-24-9
• MDL号: MFCD00054978
• PubChem SID: 24897071; 162225101
• PubChem CID: 4618794

理论计算性质

• Acid pKa: -1.2492778
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -2.7823842
• LogD (pH = 7.4): -2.7826035
• Log P: -0.406001
• 摩尔折射率: 89.6449 cm^3
• 极化性: 36.038254 Å^3
• 极化表面积: 158.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF: soluble; H2O: soluble2.5 mg/mL
• 外观: white to light brown powder

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
• 保存温度: 2-8°C

详细说明

Sigma Aldrich - M6035

Application
Water soluble, heterobifunctional cross-linking reagent incorporating an extended spacer with amine and sulfhydryl reactivity. Typically, coupled initially to molecules containing primary amines by amide bonds buffered at pH 7.5 (6.5-8.5). Second coupling specific for molecules containing free sulfhydryl by thioether linkage buffered at pH 6.8 (6.5-7.0). Useful for preparation of enzyme immunoconjugates and hapten carrier molecule conjugates. Contains 9 atom linker. An extended aliphatic spacer stabilizes the maleimide prior to coupling compared to aromatic spacers.
Quality
May contain dimethylformamide.