{1-[(benzyloxy)carbonyl]-1,2,3,6-tetrahydropyridin-4-yl}boronic acid

• ChemBase编号: 803094
• 分子式: C13H16BNO4
• 平均质量: 261.08144
• 单一同位素质量: 261.1172384
• SMILES: B(O)(O)C1=CCN(CC1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(=CC1)B(O)O)OCc1ccccc1
• InChI: InChI=1S/C13H16BNO4/c16-13(19-10-11-4-2-1-3-5-11)15-8-6-12(7-9-15)14(17)18/h1-6,17-18H,7-10H2
• InChIKey: KIZUQTMEQJKQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(benzyloxy)carbonyl]-1,2,3,6-tetrahydropyridin-4-yl}boronic acid
• IUPAC传统名: 1-[(benzyloxy)carbonyl]-3,6-dihydro-2H-pyridin-4-ylboronic acid
• 别名: (1-[(BENZYLOXY)CARBONYL]-1,2,3,6-TETRAHYDROPYRIDIN-4-YL)BORONIC ACID

理论计算性质

• Acid pKa: 9.757631
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3110762
• LogD (pH = 7.4): 1.3092084
• Log P: 1.3111
• 摩尔折射率: 68.057 cm^3
• 极化性: 27.378672 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%