2-[5-(2-methyl-1,3-dioxolan-2-yl)pyridin-2-yl]ethyl acetate

• ChemBase编号: 173588
• 分子式: C13H17NO4
• 平均质量: 251.27838
• 单一同位素质量: 251.11575803
• SMILES: c1(cnc(cc1)CCOC(=O)C)C1(OCCO1)C
• Canonical SMILES: CC(=O)OCCc1ccc(cn1)C1(C)OCCO1
• InChI: InChI=1S/C13H17NO4/c1-10(15)16-6-5-12-4-3-11(9-14-12)13(2)17-7-8-18-13/h3-4,9H,5-8H2,1-2H3
• InChIKey: WPTZWMHTKZOJSE-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]ethyl acetate
• IUPAC传统名: 2-[5-(2-methyl-1,3-dioxolan-2-yl)pyridin-2-yl]ethyl acetate
• 别名: 2-[5-(2-Methyl-1,3-dioxolan-2-yl)-2-pyridyl]ethanol Acetate; 5-(2-Methyl-1,3-dioxolan-2-yl)-2-pyridineethanol Acetate

登记号

• CAS号: 1159977-49-7
• PubChem SID: 164229498
• PubChem CID: 46782229

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9696879
• LogD (pH = 7.4): 0.9789315
• Log P: 0.97905076
• 摩尔折射率: 64.4467 cm^3
• 极化性: 25.608793 Å^3
• 极化表面积: 57.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Oil