1-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 277627
• 分子式: C10H7F3N2O2
• 平均质量: 244.1699896
• 单一同位素质量: 244.04596213
• SMILES: c1(nc2c(n1C)ccc(C(=O)O)c2)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(n2C)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O2/c1-15-7-3-2-5(8(16)17)4-6(7)14-9(15)10(11,12)13/h2-4H,1H3,(H,16,17)
• InChIKey: HTJCOPJZCYJCMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-methyl-2-(trifluoromethyl)-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid

登记号

• MDL号: MFCD11179667
• PubChem SID: 164333537
• PubChem CID: 43140454

理论计算性质

• Acid pKa: 3.799823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68837094
• LogD (pH = 7.4): -0.86882573
• Log P: 2.3961563
• 摩尔折射率: 52.5723 cm^3
• 极化性: 19.974361 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: 254 - 256°C
• 疏水性(logP): 2.562

产品相关信息

• 纯度: 95%