[2-({[(tert-butoxy)carbonyl]amino}methyl)pyridin-4-yl]boronic acid

• ChemBase编号: 802037
• 分子式: C11H17BN2O4
• 平均质量: 252.07468
• 单一同位素质量: 252.12813743
• SMILES: B(O)(O)c1cc(ncc1)CNC(=O)OC(C)(C)C
• Canonical SMILES: OB(c1ccnc(c1)CNC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C11H17BN2O4/c1-11(2,3)18-10(15)14-7-9-6-8(12(16)17)4-5-13-9/h4-6,16-17H,7H2,1-3H3,(H,14,15)
• InChIKey: ZRLJRAMQSKEURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({[(tert-butoxy)carbonyl]amino}methyl)pyridin-4-yl]boronic acid
• IUPAC传统名: 2-{[(tert-butoxycarbonyl)amino]methyl}pyridin-4-ylboronic acid
• 别名: 2-(BOC-AMINOMETHYL)PYRIDINE-4-BORONIC ACID

理论计算性质

• Acid pKa: 8.527331
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.88063264
• LogD (pH = 7.4): 0.85002095
• Log P: 0.8811
• 摩尔折射率: 61.2708 cm^3
• 极化性: 25.622576 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%