4-(4-formyl-3-methoxyphenoxy)butanoic acid

• ChemBase编号: 169417
• 分子式: C12H14O5
• 平均质量: 238.23656
• 单一同位素质量: 238.08412355
• SMILES: c1c(ccc(c1OC)C=O)OCCCC(=O)O
• Canonical SMILES: COc1cc(OCCCC(=O)O)ccc1C=O
• InChI: InChI=1S/C12H14O5/c1-16-11-7-10(5-4-9(11)8-13)17-6-2-3-12(14)15/h4-5,7-8H,2-3,6H2,1H3,(H,14,15)
• InChIKey: RHQAFYIBBWZTOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-formyl-3-methoxyphenoxy)butanoic acid
• IUPAC传统名: 4-(4-formyl-3-methoxyphenoxy)butanoic acid
• 别名: 4-(4-Formyl-3-methoxyphenoxy)butyric Acid; 4-(4-Formyl-3-methoxyphenoxy)butanoic Acid; 4-(4-Formyl-3-methoxy-phenoxy)-butyric acid

登记号

• CAS号: 309964-23-6
• PubChem SID: 162263549
• PubChem CID: 2759226

理论计算性质

• Acid pKa: 3.558004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.561783
• LogD (pH = 7.4): -1.983175
• Log P: 1.3740629
• 摩尔折射率: 61.1074 cm^3
• 极化性: 23.363964 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - F700785

Used in the preparation of amino(benzoyl)2-furylthiazoles and related compounds as adenosine A2A receptor antagonists via either a multistep procedure or a solid phase combinatorial preparation.

参考文献

• Jarvis, M., et al.: Eur. J. Pharmacol., 168, 243 (1989)
• Hillion, J., et al.: J. Biol. Chem., 277, 18091 (1989)
• Kase, H., et al.: Drug Discov. Today, 1, 51 (1989)