ethyl 4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylate

• ChemBase编号: 22560
• 分子式: C8H11BrN2O2
• 平均质量: 247.08914
• 单一同位素质量: 246.0003896
• SMILES: c1(c(nn(c1C(=O)OCC)C)C)Br
• Canonical SMILES: CCOC(=O)c1n(C)nc(c1Br)C
• InChI: InChI=1S/C8H11BrN2O2/c1-4-13-8(12)7-6(9)5(2)10-11(7)3/h4H2,1-3H3
• InChIKey: CVIBYCFOGAXTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylate
• IUPAC传统名: ethyl 4-bromo-2,5-dimethylpyrazole-3-carboxylate
• 别名: 4-Bromo-2,5-dimethyl-2H-pyrazole-3-carboxylic acid ethyl ester; Ethyl 4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylate; Ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate

登记号

• MDL号: MFCD02253803
• PubChem SID: 160985867
• PubChem CID: 7022226

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5815018
• LogD (pH = 7.4): 1.5815146
• Log P: 1.5815147
• 摩尔折射率: 63.8271 cm^3
• 极化性: 19.943188 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false