(4-methyl-1H-indazol-5-yl)boronic acid

• ChemBase编号: 64702
• 分子式: C8H9BN2O2
• 平均质量: 175.98026
• 单一同位素质量: 176.07570794
• SMILES: c1(ccc2[nH]ncc2c1C)B(O)O
• Canonical SMILES: OB(c1ccc2c(c1C)cn[nH]2)O
• InChI: InChI=1S/C8H9BN2O2/c1-5-6-4-10-11-8(6)3-2-7(5)9(12)13/h2-4,12-13H,1H3,(H,10,11)
• InChIKey: IZIRYCSGUBTOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methyl-1H-indazol-5-yl)boronic acid
• IUPAC传统名: 4-methyl-1H-indazol-5-ylboronic acid
• 别名: 4-Methyl-1H-indazol-5-yl-5-boronic acid; (4-Methyl-1H-indazol-5-yl)boronic acid; 5-Borono-4-methyl-1H-indazole; 4-Methyl-1H-indazole-5-boronic acid

登记号

• CAS号: 1245816-09-4
• MDL号: MFCD12028644
• PubChem SID: 162030441
• PubChem CID: 44119479

理论计算性质

• Acid pKa: 8.712206
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5287191
• LogD (pH = 7.4): 1.508446
• Log P: 1.529
• 摩尔折射率: 45.6598 cm^3
• 极化性: 19.610895 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 96%; 98%