benzyl N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

• ChemBase编号: 74736
• 分子式: C20H24BNO4
• 平均质量: 353.21986
• 单一同位素质量: 353.17983865
• SMILES: B1(c2ccc(cc2)NC(=O)OCc2ccccc2)OC(C)(C)C(O1)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C20H24BNO4/c1-19(2)20(3,4)26-21(25-19)16-10-12-17(13-11-16)22-18(23)24-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3,(H,22,23)
• InChIKey: INBLGLWXMBCHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• IUPAC传统名: benzyl N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• 别名: 4-{[(Benzyloxy)carbonyl]amino}benzeneboronic acid, pinacol ester; 4-Aminobenzeneboronic acid, pinacol ester N-CBZ protected; (4-BENZYLOXYCARBONYLAMINOPHENYL)BORONIC ACID, PINACOL ESTER; Benzyl (4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate

登记号

• CAS号: 363186-06-5
• MDL号: MFCD02179440
• PubChem SID: 162039654
• PubChem CID: 4600564

理论计算性质

• Acid pKa: 12.604222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.6278
• LogD (pH = 7.4): 5.627797
• Log P: 5.6278
• 摩尔折射率: 96.8123 cm^3
• 极化性: 39.158245 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 113-115°C

产品相关信息

• 纯度: 95+%; 98%