4-[2-methoxyphenoxy(2H2)methyl](2H3)-1,3-dioxolan-2-one

• ChemBase编号: 169787
• 分子式: C11H12O5
• 平均质量: 224.20998
• 单一同位素质量: 224.06847348
• SMILES: c1ccc(c(c1)OCC1OC(=O)OC1)OC
• Canonical SMILES: COc1ccccc1OCC1COC(=O)O1
• InChI: InChI=1S/C11H12O5/c1-13-9-4-2-3-5-10(9)14-6-8-7-15-11(12)16-8/h2-5,8H,6-7H2,1H3
• InChIKey: YZXWOTFONXXTKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methoxyphenoxy(^2H₂)methyl](^2H₃)-1,3-dioxolan-2-one
• IUPAC传统名: 4-[2-methoxyphenoxy(^2H₂)methyl](^2H₃)-1,3-dioxolan-2-one
• 别名: Carbonic Acid Cyclic [(o-Methoxyphenoxy)methyl]ethylene Ester-d5; 4-[(2-Methoxyphenoxy)methyl]-1,3-dioxolan-2-one-d5 3-(o-Methoxyphenoxy)-1,2-propanediol-d5 Cyclic Carbonate; rac Guaifenesin-d5 Cyclic Carbonate

登记号

• PubChem SID: 162263919
• PubChem CID: 71317164

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9164599
• LogD (pH = 7.4): 1.9164599
• Log P: 1.9164599
• 摩尔折射率: 53.753 cm^3
• 极化性: 21.695528 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - G810517

Protected, labelled Guaifenesin.

参考文献

• Petrow, V., et al.: J. Pharm. Pharmacol., 12, 37 (1960)