4-hydroxybut-2-enoic acid

• ChemBase编号: 129685
• 分子式: C4H6O3
• 平均质量: 102.08864
• 单一同位素质量: 102.03169405
• SMILES: O=C(O)/C=C/CO
• Canonical SMILES: OC/C=C/C(=O)O
• InChI: InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h1-2,5H,3H2,(H,6,7)
• InChIKey: RMQJECWPWQIIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxybut-2-enoic acid; (2E)-4-hydroxybut-2-enoic acid
• IUPAC传统名: 4-hydroxy-2-butenoic acid; 4-hydroxycrotonic acid
• 别名: ''trans''-4-hydroxycrotonic acid; T-HCA; trans-4-Hydroxycrotonic Acid; trans-γ-Hydroxycrotonic Acid; (E)-4-Hydroxycrotonic Acid

登记号

• CAS号: 24587-49-3
• PubChem SID: 162223974
• PubChem CID: 6155526
• CHEMBL: 507046
• Chemspider ID: 4825947
• 维基百科标题: T-HCA

理论计算性质

• Acid pKa: 4.4451327
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.451284
• LogD (pH = 7.4): -3.2139952
• Log P: -0.36118886
• 摩尔折射率: 24.7396 cm^3
• 极化性: 9.090525 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H925000

γ-Hydroxybutyric acid (GHB) analog.

参考文献

• Castelli, M., et al.: J. Neurochem., 87, 722 (2003)
• Wellendorph, P., et al.: J. Pharmacol. Exp. Ther., 315, 346 (2003)