(1H-pyrazol-3-yl)boronic acid hydrate

• ChemBase编号: 143531
• 分子式: C3H7BN2O3
• 平均质量: 129.91028
• 单一同位素质量: 130.05497249
• SMILES: B(c1cc[nH]n1)(O)O.O
• Canonical SMILES: OB(c1cc[nH]n1)O.O
• InChI: InChI=1S/C3H5BN2O2.H2O/c7-4(8)3-1-2-5-6-3;/h1-2,7-8H,(H,5,6);1H2
• InChIKey: NXQCQMBEFQLICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-pyrazol-3-yl)boronic acid hydrate
• IUPAC传统名: 1H-pyrazol-3-ylboronic acid hydrate
• 别名: 1H-Pyrazol-3-ylboronic acid hydrate; 1H-Pyrazole-3-boronic acid hydrate

登记号

• MDL号: MFCD11044442
• PubChem SID: 162237749
• PubChem CID: 46739739

理论计算性质

• Acid pKa: 7.857261
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6638983
• LogD (pH = 7.4): 0.53628474
• Log P: 0.6658
• 摩尔折射率: 24.6044 cm^3
• 极化性: 10.407356 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: 88-93 °C; 90-95 °C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26; 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• Empirical Formula (Hill Notation): C3H5BN2O2 · xH2O

详细说明

Sigma Aldrich - 720429

包装
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for:
• Preparation of receiver-amplifier, self-immolative dendrimers as potential platform for self-triggered multiple-release prodrugs1
• Preparation of bifunctional water-soluble triazole-containing derivatives of ethyl(hydroxycamptothecin) via click chemistry and conjugation to monoclonal antibodies for anticancer therapy2
• Intermediate for synthesis of oligo(ethylene glycol)-terminated alkanethiol amides useful for biosensors3