methyl 4-bromo-1H-pyrazole-5-carboxylate

• ChemBase编号: 56039
• 分子式: C5H5BrN2O2
• 平均质量: 205.0094
• 单一同位素质量: 203.95343941
• SMILES: COC(=O)c1c(cn[nH]1)Br
• Canonical SMILES: COC(=O)c1c(Br)cn[nH]1
• InChI: InChI=1S/C5H5BrN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8)
• InChIKey: KWQDACZQHJCUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-bromo-1H-pyrazole-5-carboxylate; methyl 4-bromo-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-bromo-2H-pyrazole-3-carboxylate; methyl 4-bromo-1H-pyrazole-3-carboxylate
• 别名: Methyl 4-bromo-1H-pyrazole-5-carboxylate; 4-Bromo-3-(methoxycarbonyl)-1H-pyrazole; Methyl 4-bromo-1H-pyrazole-5-carboxylate; Methyl 4-bromo-1H-pyrazole-3-carboxylate

登记号

• CAS号: 81190-89-8
• MDL号: MFCD00466326; MFCD00619124
• PubChem SID: 162060802
• PubChem CID: 2828046

理论计算性质

• Acid pKa: 7.2593403
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.96234995
• LogD (pH = 7.4): 0.6070672
• Log P: 0.9696605
• 摩尔折射率: 39.271 cm^3
• 极化性: 14.724907 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 2
• 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; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 98%