sodium (4R)-4-hydroxy-5-(octyloxy)-5-oxopentanoate

• ChemBase编号: 170618
• 分子式: C13H23NaO5
• 平均质量: 282.30849
• 单一同位素质量: 282.14431812
• SMILES: C(C[C@H](C(=O)OCCCCCCCC)O)C(=O)[O-].[Na+]
• Canonical SMILES: CCCCCCCCOC(=O)[C@@H](CCC(=O)[O-])O.[Na+]
• InChI: InChI=1S/C13H24O5.Na/c1-2-3-4-5-6-7-10-18-13(17)11(14)8-9-12(15)16;/h11,14H,2-10H2,1H3,(H,15,16);/q;+1/p-1/t11-;/m1./s1
• InChIKey: UZUHAPHNUWGBFM-RFVHGSKJSA-M

名称和登记号

名称

• IUPAC标准名: sodium (4R)-4-hydroxy-5-(octyloxy)-5-oxopentanoate
• IUPAC传统名: sodium (4R)-4-hydroxy-5-(octyloxy)-5-oxopentanoate
• 别名: (2R)-2-Hydroxypentanedioic Acid Octyl Ester Sodium Salt; (R)-2-Hydroxyglutaric Acid Octyl Ester Sodium Salt; (R)-α-Hydroxyglutaric Acid Octyl Ester Sodium Salt; D-2-Hydroxyglutaric Acid Octyl Ester Sodium Salt; Octyl D-2-Hydroxyglutarate Sodium Salt; Octyl-D-2-HG Sodium; (2R)-2-Hydroxyglutaric Acid Octyl Ester Sodium Salt

登记号

• PubChem SID: 164226528
• PubChem CID: 71749053

理论计算性质

• Acid pKa: 4.104469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0136086
• LogD (pH = 7.4): -0.6730393
• Log P: 2.4230876
• 摩尔折射率: 77.514 cm^3
• 极化性: 26.518284 Å^3
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 178-180°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - H942595

The octyl ester derivative of (2R)-2-Hydroxyglutaric Acid (H942565), the potential inhibitor of glutamate carboxypeptidase.