4-[(tert-butyldimethylsilyl)oxy]naphthalene-2-carboxylic acid

• ChemBase编号: 246636
• 分子式: C17H22O3Si
• 平均质量: 302.44028
• 单一同位素质量: 302.1338211
• SMILES: c1(O[Si](C(C)(C)C)(C)C)cc(C(=O)O)cc2c1cccc2
• Canonical SMILES: OC(=O)c1cc(O[Si](C(C)(C)C)(C)C)c2c(c1)cccc2
• InChI: InChI=1S/C17H22O3Si/c1-17(2,3)21(4,5)20-15-11-13(16(18)19)10-12-8-6-7-9-14(12)15/h6-11H,1-5H3,(H,18,19)
• InChIKey: DPISPHNFBRNEGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(tert-butyldimethylsilyl)oxy]naphthalene-2-carboxylic acid
• IUPAC传统名: 4-[(tert-butyldimethylsilyl)oxy]naphthalene-2-carboxylic acid
• 别名: 4-[(tert-butyldimethylsilyl)oxy]naphthalene-2-carboxylic acid

登记号

• PubChem SID: 164302546
• PubChem CID: 71758037

理论计算性质

• Acid pKa: 3.7669673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7618783
• LogD (pH = 7.4): 1.1425734
• Log P: 4.498
• 摩尔折射率: 81.5934 cm^3
• 极化性: 34.828365 Å^3
• 极化表面积: 46.53 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: 153 - 155°C
• 疏水性(logP): 5.537

产品相关信息

• 纯度: 95%