3-(2-methyl-1,3-dioxolan-2-yl)(1,1,2,2-2H4)propan-1-ol

• ChemBase编号: 173580
• 分子式: C7H14O3
• 平均质量: 146.18426
• 单一同位素质量: 146.09429431
• SMILES: C1COC(O1)(CCCO)C
• Canonical SMILES: OCCCC1(C)OCCO1
• InChI: InChI=1S/C7H14O3/c1-7(3-2-4-8)9-5-6-10-7/h8H,2-6H2,1H3
• InChIKey: NEPTYGVWDNDVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1,3-dioxolan-2-yl)(1,1,2,2-^2H₄)propan-1-ol
• IUPAC传统名: 3-(2-methyl-1,3-dioxolan-2-yl)(1,1,2,2-^2H₄)propan-1-ol
• 别名: 4,4-(Ethylenedioxy)-1-pentanol; 2-Methyl-1,3-dioxolane-2-propanol-d4

登记号

• PubChem SID: 164229490
• PubChem CID: 46782226

理论计算性质

• Acid pKa: 15.965224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1385087
• LogD (pH = 7.4): 0.1385087
• Log P: 0.1385087
• 摩尔折射率: 37.7591 cm^3
• 极化性: 14.936832 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Brown Oil

详细说明

Toronto Research Chemicals - M303627

An intermediate in the preparation of labelled Cletoquine, Chloroquine and respective derivatives

参考文献

• Cavallaro, R., et al.: J. Med. Chem., 42, 2527 (1999)
• Fellmann, P., et al.: Biochem., 39, 4994 (1999)