sodium 1,2-dicarboxyethane-1-sulfonate

• ChemBase编号: 177821
• 分子式: C4H5NaO7S
• 平均质量: 220.13307
• 单一同位素质量: 219.96536778
• SMILES: C(CC(=O)O)(S(=O)(=O)[O-])C(=O)O.[Na+]
• Canonical SMILES: OC(=O)CC(S(=O)(=O)[O-])C(=O)O.[Na+]
• InChI: InChI=1S/C4H6O7S.Na/c5-3(6)1-2(4(7)8)12(9,10)11;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q;+1/p-1
• InChIKey: WQQPDTLGLVLNOH-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 1,2-dicarboxyethane-1-sulfonate
• IUPAC传统名: sodium 1,2-dicarboxyethanesulfonate
• 别名: Sodium (T-4)-Tris(acetato-O)hydroborate(1-); Sodium triacetatohydroborate; Sodium triacetoxy(hydro)borate; Sodium Triacetoxyborohydride (Technical Grade); 2-Sulfo-butanedioic Acid Sodium Salt; Sulfo-succinic Acid Monosodium Salt; Sulfosuccinic Acid Sodium Salt

登记号

• CAS号: 56553-60-7; 29454-16-8
• PubChem SID: 164233731
• PubChem CID: 23671698

理论计算性质

• Acid pKa: -1.6540892
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -6.9208875
• LogD (pH = 7.4): -9.691123
• Log P: -1.0988703
• 摩尔折射率: 32.3951 cm^3
• 极化性: 14.248912 Å^3
• 极化表面积: 131.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid

详细说明

Toronto Research Chemicals - S673650

Sodium Triacetoxyborohydride is a hydride reagent used in stereoselective reductive amination.

Toronto Research Chemicals - S689170

Succinic Acid derivative.

参考文献

• McGill, J.M. et al.: Tetrahed. Lett., 37, 3977 (1996)
• Carlson, M. et al.: J. Chem. Edu., 77, 270 (1996)