[2-(benzyloxy)-2-oxoethyl](4-phenylbutyl)phosphinic acid

• ChemBase编号: 161619
• 分子式: C19H23O4P
• 平均质量: 346.357281
• 单一同位素质量: 346.13339585
• SMILES: c1cccc(c1)COC(=O)CP(=O)(CCCCc1ccccc1)O
• Canonical SMILES: O=C(CP(=O)(CCCCc1ccccc1)O)OCc1ccccc1
• InChI: InChI=1S/C19H23O4P/c20-19(23-15-18-12-5-2-6-13-18)16-24(21,22)14-8-7-11-17-9-3-1-4-10-17/h1-6,9-10,12-13H,7-8,11,14-16H2,(H,21,22)
• InChIKey: GVDMCYBWLREELG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(benzyloxy)-2-oxoethyl](4-phenylbutyl)phosphinic acid
• IUPAC传统名: 2-(benzyloxy)-2-oxoethyl(4-phenylbutyl)phosphinic acid
• 别名: [Hydroxy(4-phenylbutyl)phosphinyl]acetic Acid; Benzyl Hydroxy(4-phenylbutyl)phosphinoacetate

登记号

• CAS号: 87460-09-1
• PubChem SID: 162255754
• PubChem CID: 13187470

理论计算性质

• Acid pKa: 1.7336289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.044768
• LogD (pH = 7.4): 1.0315709
• Log P: 3.2952
• 摩尔折射率: 94.8028 cm^3
• 极化性: 37.215233 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 65-67°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B279945

Intermediate in the synthesis of angiotensin and fosinopril. Impurity in the preparation of Fosinopril Sodium.

参考文献

• Anderson, N. et al.; Org. Proc Res. and Develop 1, 315 (1997)