2-[5-(2-methyl-1,3-dioxolan-2-yl)pyridin-2-yl](2H4)ethan-1-ol

• ChemBase编号: 173585
• 分子式: C11H15NO3
• 平均质量: 209.2417
• 单一同位素质量: 209.10519335
• SMILES: c1c(cnc(c1)CCO)C1(OCCO1)C
• Canonical SMILES: OCCc1ccc(cn1)C1(C)OCCO1
• InChI: InChI=1S/C11H15NO3/c1-11(14-6-7-15-11)9-2-3-10(4-5-13)12-8-9/h2-3,8,13H,4-7H2,1H3
• InChIKey: FJBONGHBPVZNDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-methyl-1,3-dioxolan-2-yl)pyridin-2-yl](^2H₄)ethan-1-ol
• IUPAC传统名: 2-[5-(2-methyl-1,3-dioxolan-2-yl)pyridin-2-yl](^2H₄)ethanol
• 别名: 2-[5-(2-Methyl-1,3-dioxolan-2-yl)-2-pyridyl]ethanol-d4; 5-(2-Methyl-1,3-dioxolan-2-yl)-2-pyridineethanol-d4

登记号

• PubChem SID: 164229495
• PubChem CID: 46782227

理论计算性质

• Acid pKa: 15.679709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48876852
• LogD (pH = 7.4): 0.53726774
• Log P: 0.5379253
• 摩尔折射率: 55.2952 cm^3
• 极化性: 21.761871 Å^3
• 极化表面积: 51.58 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: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Solid