{[(2R,3S)-2,3,4-trihydroxybutanoyl]oxy}calcio (2R,3S)-2,3,4-trihydroxybutanoate

• ChemBase编号: 148188
• 分子式: C8H14CaO10
• 平均质量: 310.26876
• 单一同位素质量: 310.02128763
• SMILES: C([C@@H]([C@H](C(=O)O[Ca]OC(=O)[C@@H]([C@H](CO)O)O)O)O)O
• Canonical SMILES: OC[C@@H]([C@H](C(=O)O[Ca]OC(=O)[C@@H]([C@H](CO)O)O)O)O
• InChI: InChI=1S/2C4H8O5.Ca/c2*5-1-2(6)3(7)4(8)9;/h2*2-3,5-7H,1H2,(H,8,9);/q;;+2/p-2/t2*2-,3+;/m00./s1
• InChIKey: ZJXGOFZGZFVRHK-BALCVSAKSA-L

名称和登记号

名称

• IUPAC标准名: {[(2R,3S)-2,3,4-trihydroxybutanoyl]oxy}calcio (2R,3S)-2,3,4-trihydroxybutanoate
• IUPAC传统名: {[(2R,3S)-2,3,4-trihydroxybutanoyl]oxy}calcio (2R,3S)-2,3,4-trihydroxybutanoate
• 别名: (2R,3S)-2,3,4-三羟基丁酸 半钙盐; L-苏阿糖酸 钙盐; L-苏糖酸 半钙盐; (2R,3S)-2,3,4-Trihydroxybutyric acid hemicalcium salt; L-Threonic acid calcium salt; L-Threonic acid hemicalcium salt

登记号

• CAS号: 70753-61-6
• MDL号: MFCD00077882
• Beilstein号: 5166008
• PubChem SID: 24863757; 162242365
• PubChem CID: 11162669

理论计算性质

• Acid pKa: 11.411217
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -4.7658005
• LogD (pH = 7.4): -4.7658424
• Log P: -4.7658
• 摩尔折射率: 50.8368 cm^3
• 极化性: 24.077173 Å^3
• 极化表面积: 173.98 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: >300 °C(lit.)
• 比旋光度: [α]20/D +16°, c = 1 in H2O

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: >97%
• Empirical Formula (Hill Notation): C8H14CaO10

详细说明

Sigma Aldrich - 380644

包装
5 g in glass bottle
Application
Reactant involved in:
• Synthesis of cyclic hydroxamates and substituted oxazinanones1
• Oxidative degradation to yield oxalate complexes2