{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}boronic acid

• ChemBase编号: 53286
• 分子式: C26H21BN4O2
• 平均质量: 432.28154
• 单一同位素质量: 432.17575633
• SMILES: n1nnn(c1c1ccccc1B(O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: OB(c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C26H21BN4O2/c32-27(33)24-19-11-10-18-23(24)25-28-29-30-31(25)26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19,32-33H
• InChIKey: LCOAZIDDOCSTQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}boronic acid
• IUPAC传统名: 2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenylboronic acid
• 别名: 2-2-(Triphenylmethyl)-2H-tetrazol-5-ylphenylboronic acid; B-[2-[2-(Triphenylmethyl)-2H-tetrazol-5-yl]phenyl]boronic Acid; [2-[2-(Triphenylmethyl)-2H-tetrazol-5-yl]phenyl]boronic Acid; 2-(2-Trityl-2H-tetrazol-5-yl)phenylboronic Acid

登记号

• CAS号: 143722-25-2
• MDL号: MFCD00521799
• PubChem SID: 162058049
• PubChem CID: 10342745

理论计算性质

• Acid pKa: 8.368339
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.1698155
• LogD (pH = 7.4): 6.126255
• Log P: 6.1704
• 摩尔折射率: 148.2319 cm^3
• 极化性: 49.43568 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 146-149°C (dec.)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - T890000

An intermediate in the synthesis of Losartan

参考文献

• Almansa, C., et al.: J. Med. Chem., 40, 547 (1997)
• Cappelli, A., et al.: J. Med. Chem., 51, 2137 (1997)