tert-butyl 3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate

• ChemBase编号: 288029
• 分子式: C19H27BN2O4
• 平均质量: 358.23968
• 单一同位素质量: 358.20638775
• SMILES: Cc1nn(C(=O)OC(C)(C)C)c2c1cc(B1OC(C)(C)C(O1)(C)C)cc2
• Canonical SMILES: Cc1nn(c2c1cc(cc2)B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H27BN2O4/c1-12-14-11-13(20-25-18(5,6)19(7,8)26-20)9-10-15(14)22(21-12)16(23)24-17(2,3)4/h9-11H,1-8H3
• InChIKey: FQAORYQTZLGOBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate
• IUPAC传统名: tert-butyl 3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
• 别名: 1-N-Boc-3-Methylindazole-5-boronic acid pinacol ester

登记号

• CAS号: 864770-82-1
• MDL号: MFCD13195073
• PubChem SID: 180673560
• PubChem CID: 57415707

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4776
• LogD (pH = 7.4): 4.4776
• Log P: 4.4776
• 摩尔折射率: 95.0192 cm^3
• 极化性: 40.03982 Å^3
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%