{1-[(tert-butoxy)carbonyl]-5-(diethoxymethyl)-1H-pyrrol-2-yl}boronic acid

• ChemBase编号: 812261
• 分子式: C14H24BNO6
• 平均质量: 313.15446
• 单一同位素质量: 313.16966789
• SMILES: B(O)(O)c1n(c(cc1)C(OCC)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(c1ccc(n1C(=O)OC(C)(C)C)B(O)O)OCC
• InChI: InChI=1S/C14H24BNO6/c1-6-20-12(21-7-2)10-8-9-11(15(18)19)16(10)13(17)22-14(3,4)5/h8-9,12,18-19H,6-7H2,1-5H3
• InChIKey: XPQKXANGZDINNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(tert-butoxy)carbonyl]-5-(diethoxymethyl)-1H-pyrrol-2-yl}boronic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-5-(diethoxymethyl)pyrrol-2-ylboronic acid
• 别名: N-BOC-5-(DIETHOXYMETHYL)PYRROLE-2-BORONIC ACID

理论计算性质

• Acid pKa: 8.233368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9381026
• LogD (pH = 7.4): 1.8797228
• Log P: 1.9389
• 摩尔折射率: 76.038 cm^3
• 极化性: 31.836107 Å^3
• 极化表面积: 90.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%