methyl 2-[4-(but-3-en-1-yn-1-yl)phenyl]-2-methylpropanoate

• ChemBase编号: 179521
• 分子式: C15H16O2
• 平均质量: 228.28634
• 单一同位素质量: 228.11502975
• SMILES: c1c(ccc(c1)C(C(=O)OC)(C)C)C#CC=C
• Canonical SMILES: C=CC#Cc1ccc(cc1)C(C(=O)OC)(C)C
• InChI: InChI=1S/C15H16O2/c1-5-6-7-12-8-10-13(11-9-12)15(2,3)14(16)17-4/h5,8-11H,1H2,2-4H3
• InChIKey: FKTKKTAEYVTDJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(but-3-en-1-yn-1-yl)phenyl]-2-methylpropanoate
• IUPAC传统名: methyl 2-[4-(but-3-en-1-yn-1-yl)phenyl]-2-methylpropanoate
• 别名: 1-[4-[(1-Methyl-1-methoxycarbonyl)ethyl]phenyl]-4-vinylethyne; 4-[(2-Vinyl]-1-enthyne)-α,α-dimethyl-benzeneacetic Acid Methyl Ester

登记号

• CAS号: 1159977-63-5
• PubChem SID: 164235431
• PubChem CID: 46783247

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9837348
• LogD (pH = 7.4): 3.9837348
• Log P: 3.9837348
• 摩尔折射率: 66.5284 cm^3
• 极化性: 26.322937 Å^3
• 极化表面积: 26.3 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; Methanol
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - V424950

Impurity of the synthesis of Ebastine derivatives