methyl 4-hydroxy-3-[(1S)-3-hydroxy-1-phenylpropyl]benzoate

• ChemBase编号: 171085
• 分子式: C17H18O4
• 平均质量: 286.32242
• 单一同位素质量: 286.12050906
• SMILES: c1cc(cc(c1O)[C@@H](CCO)c1ccccc1)C(=O)OC
• Canonical SMILES: OCC[C@H](c1cc(ccc1O)C(=O)OC)c1ccccc1
• InChI: InChI=1S/C17H18O4/c1-21-17(20)13-7-8-16(19)15(11-13)14(9-10-18)12-5-3-2-4-6-12/h2-8,11,14,18-19H,9-10H2,1H3/t14-/m0/s1
• InChIKey: MWYMQEBIZZHNHO-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-hydroxy-3-[(1S)-3-hydroxy-1-phenylpropyl]benzoate
• IUPAC传统名: methyl 4-hydroxy-3-[(1S)-3-hydroxy-1-phenylpropyl]benzoate
• 别名: 3-((1R)-3-Hydroxy-1-phenyl-propyl)-4-hydroxy-benzoic Acid Methyl Ester

登记号

• PubChem SID: 164226995
• PubChem CID: 71749253

理论计算性质

• Acid pKa: 8.778385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0596335
• LogD (pH = 7.4): 3.042182
• Log P: 3.0598607
• 摩尔折射率: 80.8797 cm^3
• 极化性: 31.008518 Å^3
• 极化表面积: 66.76 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 - H949900

Byproduct formed during the synthesis of (R)-Fesoterodine.