dihydrate {[dihydroxy(2H3)propanoyl]oxy}calcio 2,3-dihydroxy(2H3)propanoate

• ChemBase编号: 136109
• 分子式: C6H14CaO10
• 平均质量: 286.24736
• 单一同位素质量: 286.02128763
• SMILES: C(C(C(=O)O[Ca]OC(=O)C(CO)O)O)O.O.O
• 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: dihydrate {[dihydroxy(^2H₃)propanoyl]oxy}calcio 2,3-dihydroxy(^2H₃)propanoate
• IUPAC传统名: dihydrate {[dihydroxy(^2H₃)propanoyl]oxy}calcio 2,3-dihydroxy(^2H₃)propanoate
• 别名: DL-甘油酸-2,3,3-d3 钙盐 二水合物; DL-甘油酸-2,2,2-d3 钙盐 二水合物; DL-Glyceric-2,3,3-d3 acid calcium salt dihydrate; DL-Glyceric-2,2,2-d3 acid calcium salt dihydrate

登记号

• MDL号: MFCD09842646
• PubChem SID: 162230380
• PubChem CID: 71309598

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

• 质量偏移: M+6

安全信息

• 德国WGK号: 2

产品相关信息

• 同位素纯度: 98 atom % D
• 线性分子式: (HOCD2CD(OH)CO2)2Ca•2H2O

详细说明

Sigma Aldrich - 616672

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.