ethyl 2-(benzyloxy)propanoate

• ChemBase编号: 168426
• 分子式: C12H16O3
• 平均质量: 208.25364
• 单一同位素质量: 208.10994437
• SMILES: C(=O)(C(OCc1ccccc1)C)OCC
• Canonical SMILES: CCOC(=O)C(OCc1ccccc1)C
• InChI: InChI=1S/C12H16O3/c1-3-14-12(13)10(2)15-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
• InChIKey: YECFQHZUGDYXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(benzyloxy)propanoate
• IUPAC传统名: ethyl 2-(benzyloxy)propanoate
• 别名: 2-(Phenylmethoxy)propanoic Acid Ethyl Ester; Ethyl 2-(Benzyloxy)propanoate; 2-Benzyloxypropionic Acid Ethyl Ester; rac Ethyl 2-(Benzyloxy)propionate

登记号

• CAS号: 2040-44-0
• PubChem SID: 162262558
• PubChem CID: 561970

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.398472
• LogD (pH = 7.4): 2.398472
• Log P: 2.398472
• 摩尔折射率: 57.7213 cm^3
• 极化性: 22.828405 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E900015

Used in the process for preparation of optically active 2-hydroxypropoxyaniline derivatives as intermediates for Levofloxacin via enzymic or microbial stereoselective hydrolysis of racemic lactic acid ester.

参考文献

• Ohmoto, K., et al.: J. Med. Chem., 44, 1268 (2001)