sodium 3-[4-chloro(2H4)phenyl]-4-hydroxybutanoate

• ChemBase编号: 164549
• 分子式: C10H10ClNaO3
• 平均质量: 236.62737
• 单一同位素质量: 236.02161614
• SMILES: c1c(ccc(c1)C(CO)CC(=O)[O-])Cl.[Na+]
• Canonical SMILES: OCC(c1ccc(cc1)Cl)CC(=O)[O-].[Na+]
• InChI: InChI=1S/C10H11ClO3.Na/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14;/h1-4,8,12H,5-6H2,(H,13,14);/q;+1/p-1
• InChIKey: YNPCWJFLKBMRIL-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 3-[4-chloro(^2H₄)phenyl]-4-hydroxybutanoate
• IUPAC传统名: sodium 3-[4-chloro(^2H₄)phenyl]-4-hydroxybutanoate
• 别名: 4-Chloro-β-(hydroxymethyl)-benzenepropanoic Acid-d4 Sodium; β-(p-Chlorophenyl-d4)-γ-hydroxybutyric Acid Sodium; 3-(4-Chlorophenyl-d4)-4-hydroxybutyric Acid Sodium Salt

登记号

• PubChem SID: 162258684
• PubChem CID: 71314798

理论计算性质

• Acid pKa: 4.0403447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11711386
• LogD (pH = 7.4): -1.547572
• Log P: 1.5879017
• 摩尔折射率: 64.0088 cm^3
• 极化性: 20.638268 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C379532

A deuterated metabolite of Baclofen (B108000).

参考文献

• Ault, B., et al.: Eur. J. Pharmacol., 71, 357 (1981)