[4-methoxy-3-(3-methoxypropoxy)phenyl]methanol

• ChemBase编号: 172999
• 分子式: C12H18O4
• 平均质量: 226.26892
• 单一同位素质量: 226.12050906
• SMILES: c1c(c(cc(c1)CO)OCCCOC)OC
• Canonical SMILES: COc1ccc(cc1OCCCOC)CO
• InChI: InChI=1S/C12H18O4/c1-14-6-3-7-16-12-8-10(9-13)4-5-11(12)15-2/h4-5,8,13H,3,6-7,9H2,1-2H3
• InChIKey: ITRSWTIBEIPECX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-methoxy-3-(3-methoxypropoxy)phenyl]methanol
• IUPAC传统名: [4-methoxy-3-(3-methoxypropoxy)phenyl]methanol
• 别名: 4-Methoxy-3-(3-methoxypropoxy)benzyl Alcohol; [4-Methoxy-3-(3-methoxypropoxy)phenyl]methanol; 4-Methoxy-3-(3-methoxypropoxy)benzenemethanol

登记号

• CAS号: 172900-74-2
• PubChem SID: 164228909
• PubChem CID: 45108163

理论计算性质

• Acid pKa: 14.950795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90353775
• LogD (pH = 7.4): 0.90353775
• Log P: 0.90353775
• 摩尔折射率: 61.7092 cm^3
• 极化性: 24.048098 Å^3
• 极化表面积: 47.92 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

• 溶解度: Dichloromethane; Methanol

详细说明

Toronto Research Chemicals - M263130

Intermediate in the preparation of Aliskiren.