(2-{[(tert-butoxy)carbonyl]amino}pyridin-3-yl)boronic acid

• ChemBase编号: 275293
• 分子式: C10H15BN2O4
• 平均质量: 238.0481
• 单一同位素质量: 238.11248737
• SMILES: c1(NC(=O)OC(C)(C)C)c(B(O)O)cccn1
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ncccc1B(O)O
• InChI: InChI=1S/C10H15BN2O4/c1-10(2,3)17-9(14)13-8-7(11(15)16)5-4-6-12-8/h4-6,15-16H,1-3H3,(H,12,13,14)
• InChIKey: QOAIOWWKQBFCQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(tert-butoxy)carbonyl]amino}pyridin-3-yl)boronic acid
• IUPAC传统名: 2-[(tert-butoxycarbonyl)amino]pyridin-3-ylboronic acid
• 别名: (2-[(tert-Butoxycarbonyl)amino]pyridin-3-yl)boronic acid; tert-butyl N-[3-(dihydroxyboranyl)pyridin-2-yl]carbamate; 2-(tert-butoxycarbonylamino)pyridin-3-ylboronic acid

登记号

• CAS号: 863753-35-9
• MDL号: MFCD10696635
• PubChem SID: 164331203
• PubChem CID: 22135186

理论计算性质

• Acid pKa: 8.113017
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.809476
• LogD (pH = 7.4): 1.7345746
• Log P: 1.8111
• 摩尔折射率: 59.0523 cm^3
• 极化性: 23.78588 Å^3
• 极化表面积: 91.68 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

• 疏水性(logP): 1.479

产品相关信息

• 纯度: 95%; 95+%; 98%