(1H-indazol-6-yl)boronic acid

• ChemBase编号: 64739
• 分子式: C7H7BN2O2
• 平均质量: 161.95368
• 单一同位素质量: 162.06005787
• SMILES: n1[nH]c2cc(B(O)O)ccc2c1
• Canonical SMILES: OB(c1ccc2c(c1)[nH]nc2)O
• InChI: InChI=1S/C7H7BN2O2/c11-8(12)6-2-1-5-4-9-10-7(5)3-6/h1-4,11-12H,(H,9,10)
• InChIKey: ZKNLCHWRWRYPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indazol-6-yl)boronic acid
• IUPAC传统名: 1H-indazol-6-ylboronic acid
• 别名: 吲唑-6-硼酸; 6-Borono-1H-indazole; 1H-Indazol-6-yl-6-boronic acid; Indazole-6-boronic acid; 1H-Indazole-6-boronic acid

登记号

• CAS号: 885068-10-0
• MDL号: MFCD04972419
• PubChem SID: 162030478
• PubChem CID: 24728617

理论计算性质

• Acid pKa: 8.651501
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0614854
• LogD (pH = 7.4): 1.0382653
• Log P: 1.0618
• 摩尔折射率: 40.6186 cm^3
• 极化性: 17.850292 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

理化性质

• 熔点: 112-117 °C

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 22-24/25
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C7H7BN2O2

详细说明

Sigma Aldrich - 720828

包装
250 mg in glass bottle
Application
Reactant for preparation of:
• Bicyclic hydroxyphenylmethanone derivatives as hydroxysteroid dehydrogenase inhibitors1
• Bisphosphonate inhibitors of human farnesyl pyrophosphate synthase2
• Indazolyl benzoimidazoles as PKC-ζ inhibitors3
• Pyrazolopyrimidinamine derivatives and their tyrosine and phosphinositide kinase inhibitory activity4