{1-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroquinolin-6-yl}boronic acid

• ChemBase编号: 290710
• 分子式: C14H20BNO4
• 平均质量: 277.1239
• 单一同位素质量: 277.14853853
• SMILES: O=C(N1CCCc2c1ccc(B(O)O)c2)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCc2c1ccc(c2)B(O)O)OC(C)(C)C
• InChI: InChI=1S/C14H20BNO4/c1-14(2,3)20-13(17)16-8-4-5-10-9-11(15(18)19)6-7-12(10)16/h6-7,9,18-19H,4-5,8H2,1-3H3
• InChIKey: WCXMMFHVJAIPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroquinolin-6-yl}boronic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-3,4-dihydro-2H-quinolin-6-ylboronic acid
• 别名: (1-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroquinolin-6-yl)boronic acid; 1-(TERT-BUTOXYCARBONYL)-1,2,3,4-TETRAHYDRO-6-QUINOLINYLBORONIC ACID

登记号

• CAS号: 1260150-04-6
• PubChem SID: 180676241
• PubChem CID: 54758865

理论计算性质

• Acid pKa: 8.717623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5720384
• LogD (pH = 7.4): 2.5519953
• Log P: 2.5723
• 摩尔折射率: 71.9222 cm^3
• 极化性: 29.42956 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 98%