4-[(diethoxyphosphoryl)methyl]benzoic acid

• ChemBase编号: 118823
• 分子式: C12H17O5P
• 平均质量: 272.234141
• 单一同位素质量: 272.08136027
• SMILES: P(=O)(Cc1ccc(C(=O)O)cc1)(OCC)OCC
• Canonical SMILES: CCOP(=O)(Cc1ccc(cc1)C(=O)O)OCC
• InChI: InChI=1S/C12H17O5P/c1-3-16-18(15,17-4-2)9-10-5-7-11(8-6-10)12(13)14/h5-8H,3-4,9H2,1-2H3,(H,13,14)
• InChIKey: BYKRBDLOUKSWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethoxyphosphoryl)methyl]benzoic acid
• IUPAC传统名: 4-[(diethoxyphosphoryl)methyl]benzoic acid
• 别名: 4-[(diethoxyphosphoryl)methyl]benzoic acid; α-Phosphono-p-toluic Acid P,P-Diethyl Ester; 4-Carboxyphenyl Phosphonate; 4-(Diethoxyphosphinylmethyl)benzoic Acid

登记号

• CAS号: 28149-48-6
• MDL号: MFCD00440869
• PubChem SID: 162098695
• PubChem CID: 13745801

理论计算性质

• Acid pKa: 4.0659375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4650505
• LogD (pH = 7.4): -1.2311614
• Log P: 1.9117956
• 摩尔折射率: 67.6324 cm^3
• 极化性: 26.6026 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

理化性质

• 分配系数: 1.6

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - D441970

Used for the preparation of cholesterol acyltransferase-1 (ACAT-1) inhibitors suitable for use as antiarteriosclerotic and anticholesteremic agents.

参考文献

• Morioka, Y., et al.: Xenobiotica, 26, 853 (1996)
• Morioka, Y., et al.: Drug Metab. Dispos., 30, 301 (1996)