disodium (2S)-2-hydroxypentanedioate

• ChemBase编号: 154925
• 分子式: C5H6Na2O5
• 平均质量: 192.07768
• 单一同位素质量: 192.00106185
• SMILES: C(CC(=O)[O-])[C@@H](C(=O)[O-])O.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CC[C@@H](C(=O)[O-])O.[Na+].[Na+]
• InChI: InChI=1S/C5H8O5.2Na/c6-3(5(9)10)1-2-4(7)8;;/h3,6H,1-2H2,(H,7,8)(H,9,10);;/q;2*+1/p-2/t3-;;/m0../s1
• InChIKey: DZHFTEDSQFPDPP-QTNFYWBSSA-L

名称和登记号

名称

• IUPAC标准名: disodium (2S)-2-hydroxypentanedioate
• IUPAC传统名: disodium L-2-hydroxyglutarate
• 别名: (S)-2-Hydroxypentanedioic acid disodium salt; Disodium (S)-2-hydroxyglutarate; L-α-Hydroxyglutaric acid disodium salt; (2S)-2-Hydroxypentanedioic Acid; L-2-Hydroxyglutaric Acid Disodium Salt; (S)-α-Hydroxyglutaric Acid Disodium Salt; L-2-Hydroxyglutarate Disodium Salt; (2S)-2-Hydroxyglutaric Acid Disodium Salt

登记号

• CAS号: 63512-50-5
• Beilstein号: 5318042
• PubChem SID: 162249063
• PubChem CID: 56845267

理论计算性质

• Acid pKa: 3.276486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3875756
• LogD (pH = 7.4): -7.3476586
• Log P: -0.8249802
• 摩尔折射率: 51.3044 cm^3
• 极化性: 11.659656 Å^3
• 极化表面积: 100.49 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
• 熔点: >300°C
• 比旋光度: [α]/D -8.5±1.5°, c = 1 in 0.1 M NaOH

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (GC)
• 杂质: ≤6.0% water
• 线性分子式: C5H6O5Na2

详细说明

Sigma Aldrich - 90790

Biochem/physiol Actions
L-alpha-Hydroxyglutaric acid accumulates as a result of a rare defect in L-2-HG dehydogenase, leading to the metabolic disorder L-2-hydroxyglutaric aciduria (L-2HGA). L-2HGA is associated with neuronal defects, leukodystrophy and linked to an increased risk of brain tumors.

Toronto Research Chemicals - H942570

A potential inhibitor of glutamate carboxypeptidase.

参考文献

• Wolcott, T.G., et al.: Biochem. Biophys. Res. Commun., 57, 709 (1974)
• Knowles, P.F., et al.: Eur. J. Biochem., 114, 139 (1974)