methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate

• ChemBase编号: 42291
• 分子式: C6H7BrN2O2
• 平均质量: 219.03598
• 单一同位素质量: 217.96908947
• SMILES: c1(n[nH]c(c1Br)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(c1Br)C
• InChI: InChI=1S/C6H7BrN2O2/c1-3-4(7)5(9-8-3)6(10)11-2/h1-2H3,(H,8,9)
• InChIKey: QOTBTHHHTJJTRR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1232838-31-1
• MDL号: MFCD13704192; MFCD08056667
• PubChem SID: 162047054
• PubChem CID: 18526038

理论计算性质

• Acid pKa: 9.473405
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0999107
• LogD (pH = 7.4): 1.0215533
• Log P: 1.1010307
• 摩尔折射率: 43.8625 cm^3
• 极化性: 16.434362 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

理化性质

• 熔点: 148 - 150°C; 150 - 152 °C; 150-152°C
• 分配系数: 1.457
• 疏水性(logP): 1.388

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%; 95+%

详细说明

InterBioScreen - BB_SC-8547

Tautomers