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

• ChemBase编号: 64740
• 分子式: C7H7BN2O2
• 平均质量: 161.95368
• 单一同位素质量: 162.06005787
• SMILES: n1[nH]c2c(cc(B(O)O)cc2)c1
• Canonical SMILES: OB(c1ccc2c(c1)cn[nH]2)O
• InChI: InChI=1S/C7H7BN2O2/c11-8(12)6-1-2-7-5(3-6)4-9-10-7/h1-4,11-12H,(H,9,10)
• InChIKey: CLVPGJWAMIADSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indazol-5-yl)boronic acid
• IUPAC传统名: 1H-indazol-5-ylboronic acid
• 别名: 1H-吲唑-5-硼酸; 5-Borono-1H-indazole; 1H-Indazole-5-boronic acid; 1H-Indazol-5-yl-5-boronic acid; Indazole-5-boronic acid; 1H-Indazole-5-boronic acid

登记号

• CAS号: 338454-14-1
• MDL号: MFCD06739151
• PubChem SID: 162030479
• PubChem CID: 17750504

理论计算性质

• Acid pKa: 8.67996
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0615069
• LogD (pH = 7.4): 1.0397027
• Log P: 1.0618
• 摩尔折射率: 40.6186 cm^3
• 极化性: 17.846607 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: 175-180 °C; 175-180°C

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 22
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302

产品相关信息

• 纯度: ≥95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H7BN2O2

详细说明

Sigma Aldrich - 724017

包装
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for:
• Preparation of thieno[3,2-d]pyrimidines as Tpl2 kinase inhibitors1
• Synthesis of pyridinyl benzonaphthyridinones as mTOR inhibitors for the treatment of cancer2
• Novel bisphosphonate inhibitors of human farnesyl pyrophosphate synthase3
• Preparation of diazabicycloheptanes as α7 neurinal nicotinic receptor affectors4
• Preparation of pyrazolopyrimidinamine derivatives with tyrosine and phosphinositide kinase inhibitory activity5