[(2,3-dihydroxypropanoyl)oxy]calcio 2,3-dihydroxypropanoate dihydrate

• ChemBase编号: 102226
• 分子式: C6H14CaO10
• 平均质量: 286.24736
• 单一同位素质量: 286.02128763
• SMILES: O.O.OCC(O)C(=O)O[Ca]OC(=O)C(O)CO
• Canonical SMILES: OCC(C(=O)O[Ca]OC(=O)C(CO)O)O.O.O
• InChI: InChI=1S/2C3H6O4.Ca.2H2O/c2*4-1-2(5)3(6)7;;;/h2*2,4-5H,1H2,(H,6,7);;2*1H2/q;;+2;;/p-2
• InChIKey: OKEVQKKVYQHNFW-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: [(2,3-dihydroxypropanoyl)oxy]calcio 2,3-dihydroxypropanoate dihydrate
• IUPAC传统名: [(2,3-dihydroxypropanoyl)oxy]calcio 2,3-dihydroxypropanoate dihydrate
• 别名: Calcium 2,3-Dihydroxypropionate; DL-GLYCERIC ACID CALCIUM SALT; 2,3-Dihydroxypropanoic acid hemicalcium salt; Hemicalcium DL-glycerate; hemi-Calcium DL-glycerate; DL-Glyceric acid hemicalcium salt hydrate

登记号

• CAS号: 67525-74-0; 207300-72-9
• EC号: 282-247-6
• MDL号: MFCD00149289
• Beilstein号: 4614104
• PubChem SID: 162088613; 24895149
• PubChem CID: 16219408

理论计算性质

• Acid pKa: 11.692984
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.4208002
• LogD (pH = 7.4): -3.4208221
• Log P: -3.4208
• 摩尔折射率: 38.9118 cm^3
• 极化性: 19.051191 Å^3
• 极化表面积: 133.52 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

• 熔点: 134 °C (dec.)(lit.); 139°C

安全信息

• 保存条件: 2-8°C
• 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: ≥98%; ≥99.0% (NT); 99%
• 级别: puriss.
• 杂质: 1-2 mol/mol water
• 线性分子式: [HOCH2CH(OH)COO]2Ca · ×H2O

详细说明

MP Biomedicals - 02100697

Calcium Salt
Crystalline
Dihydrate

Sigma Aldrich - G7274

包装
1, 5 g in poly bottle

Sigma Aldrich - G5000

包装
1 g in glass bottle

Sigma Aldrich - 50036

Other Notes
Preparation of the free acid from the salt1