benzyl 3-hydroxypropanoate

• ChemBase编号: 161623
• 分子式: C10H12O3
• 平均质量: 180.20048
• 单一同位素质量: 180.07864424
• SMILES: c1cccc(c1)COC(=O)CCO
• Canonical SMILES: OCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C10H12O3/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2
• InChIKey: RDRDBYYUPACJJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-hydroxypropanoate
• IUPAC传统名: benzyl 3-hydroxypropanoate
• 别名: 3-Hydroxy-propanoic Acid Phenylmethyl Ester; Hydracrylic Acid Benzyl Ester; Benzyl 3-Hydroxypropanoate; Benzyl 3-Hydroxypropionate

登记号

• CAS号: 14464-10-9
• PubChem SID: 162255758
• PubChem CID: 84459

理论计算性质

• Acid pKa: 15.7336235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0667862
• LogD (pH = 7.4): 1.0667862
• Log P: 1.0667862
• 摩尔折射率: 48.427 cm^3
• 极化性: 19.078575 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Pale Yellow Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B279965

Intermediate in the production of Cyclophosphamide metabolites.

参考文献

• Hashizume, H., et al.: Chem. Pharm. Bull., 42, 2097 (1994)
• Wu, L., et al.: Bioorg. Med. Chem., 15, 7434 (1994)