3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-naphthalene]-2-carboxylic acid

• ChemBase编号: 285165
• 分子式: C13H14O2
• 平均质量: 202.24906
• 单一同位素质量: 202.09937969
• SMILES: C12(C(C1)C(=O)O)c1c(CCC2)cccc1
• Canonical SMILES: OC(=O)C1CC21CCCc1c2cccc1
• InChI: InChI=1S/C13H14O2/c14-12(15)11-8-13(11)7-3-5-9-4-1-2-6-10(9)13/h1-2,4,6,11H,3,5,7-8H2,(H,14,15)
• InChIKey: WVRLFWFGLWUZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-naphthalene]-2-carboxylic acid
• IUPAC传统名: 3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-naphthalene]-2-carboxylic acid
• 别名: 3',4'-dihydro-2'H-spiro[cyclopropane-1,1'-naphthalene]-2-carboxylic acid

登记号

• MDL号: MFCD16744580
• PubChem SID: 180670696
• PubChem CID: 56828672

理论计算性质

• Acid pKa: 4.5951657
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8168212
• LogD (pH = 7.4): 0.041078497
• Log P: 2.7715847
• 摩尔折射率: 57.0016 cm^3
• 极化性: 22.189512 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 161 - 163°C
• 疏水性(logP): 2.891

产品相关信息

• 纯度: 95%