1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

• ChemBase编号: 30525
• 分子式: C8H5F3N2O2S
• 平均质量: 250.1977096
• 单一同位素质量: 250.00238307
• SMILES: c12c(nn(c1sc(c2)C(=O)O)C)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C8H5F3N2O2S/c1-13-6-3(2-4(16-6)7(14)15)5(12-13)8(9,10)11/h2H,1H3,(H,14,15)
• InChIKey: YBJKAEFBOTWXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
• IUPAC传统名: 1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carboxylic acid
• 别名: 1-Methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid; 1-Methyl-3-(trifluoromethyl)-1H-thieno[2,3-c] pyrazole-5-carboxylic acid

登记号

• MDL号: MFCD01814674
• PubChem SID: 160993832
• PubChem CID: 2775691

理论计算性质

• Acid pKa: 3.297512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42422572
• LogD (pH = 7.4): -0.81717813
• Log P: 2.6094503
• 摩尔折射率: 59.9614 cm^3
• 极化性: 18.315062 Å^3
• 极化表面积: 55.12 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: 255 - 258 °C; 255-258°C

安全信息

• 保存注意事项: IRRITANT; Toxic/Harmful
• TSCA收录: false

产品相关信息

• 纯度: >95%