2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropane-1-carboxylic acid

• ChemBase编号: 271779
• 分子式: C15H18O4
• 平均质量: 262.30102
• 单一同位素质量: 262.12050906
• SMILES: C1(C(C1)C(=O)O)c1cc2c(cc1OCC)CC(O2)C
• Canonical SMILES: CCOc1cc2CC(Oc2cc1C1CC1C(=O)O)C
• InChI: InChI=1S/C15H18O4/c1-3-18-14-5-9-4-8(2)19-13(9)7-11(14)10-6-12(10)15(16)17/h5,7-8,10,12H,3-4,6H2,1-2H3,(H,16,17)
• InChIKey: DMDVIBGYZMPAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropane-1-carboxylic acid
• IUPAC传统名: 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropane-1-carboxylic acid
• 别名: 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropane-1-carboxylic acid

登记号

• MDL号: MFCD12719526
• PubChem SID: 164327689
• PubChem CID: 43810270

理论计算性质

• Acid pKa: 4.057909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0212331
• LogD (pH = 7.4): -0.64971614
• Log P: 2.4752026
• 摩尔折射率: 70.0899 cm^3
• 极化性: 27.247925 Å^3
• 极化表面积: 55.76 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

• 熔点: 102 - 104°C
• 疏水性(logP): 2.589

产品相关信息

• 纯度: 95%