tert-butyl N-({[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl}methyl)carbamate

• ChemBase编号: 143275
• 分子式: C19H29BN2O5
• 平均质量: 376.25496
• 单一同位素质量: 376.21695244
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)B1OC(C(O1)(C)C)(C)C)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H29BN2O5/c1-17(2,3)25-16(24)21-12-15(23)22-14-10-8-9-13(11-14)20-26-18(4,5)19(6,7)27-20/h8-11H,12H2,1-7H3,(H,21,24)(H,22,23)
• InChIKey: IYTPRTWBNLJZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-({[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl}methyl)carbamate
• IUPAC传统名: tert-butyl N-({[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl}methyl)carbamate
• 别名: ([3-(4,4,5,5-四甲基-[1,3,2]二氧杂戊硼烷-2-基)-苯基氨基甲酰基]-甲基)-氨基甲酸叔丁酯; 3-[2-(叔丁氧羰基氨基)乙酰氨基]苯硼酸频哪醇酯; 叔丁基([3-(4,4,5,5-四甲基-[1,3,2]二氧杂戊硼烷-2-二基)-苯基氨基甲酰基]甲基氨基甲酸酯); 3-[(2-Boc-氨基)乙酰氨基]苯硼酸频哪醇酯; 3-[2-(Boc-氨基)乙酰胺]苯硼酸频哪醇酯; ([3-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenylcarbamoyl]-methyl)carbamic acid tert-butyl ester; 3-[2-(tert-Butoxycarbonylamino)acetamido]phenylboronic acid pinacol ester; tert-Butyl([3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenylcarbamoyl]methylcarbamate); 3-[(2-Boc-amino)acetamido]phenylboronic acid pinacol ester; [3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenylcarbamoylmethyl]carbamic acid tert-butyl ester; 3-[2-(Boc-amino)acetamido]benzeneboronic acid pinacol ester

登记号

• MDL号: MFCD16294500
• PubChem SID: 162237496
• PubChem CID: 57415693

理论计算性质

• Acid pKa: 12.750925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6085
• LogD (pH = 7.4): 3.608498
• Log P: 3.6085
• 摩尔折射率: 98.8088 cm^3
• 极化性: 40.004566 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 155-160 °C

安全信息

• 德国WGK号: nwg
• TSCA收录: 否

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C19H29BN2O5

详细说明

Sigma Aldrich - 718610

包装
1 g in glass bottle