2-(2,4-dimethylphenyl)-5-methyl-2H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 243091
• 分子式: C12H13N3O2
• 平均质量: 231.25052
• 单一同位素质量: 231.10077667
• SMILES: n1(nc(c(n1)C)C(=O)O)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1nc(c(n1)C)C(=O)O
• InChI: InChI=1S/C12H13N3O2/c1-7-4-5-10(8(2)6-7)15-13-9(3)11(14-15)12(16)17/h4-6H,1-3H3,(H,16,17)
• InChIKey: GLJDLAQFRVFTBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethylphenyl)-5-methyl-2H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 2-(2,4-dimethylphenyl)-5-methyl-1,2,3-triazole-4-carboxylic acid
• 别名: 2-(2,4-dimethylphenyl)-5-methyl-2H-1,2,3-triazole-4-carboxylic acid

登记号

• MDL号: MFCD06373471
• PubChem SID: 164299001
• PubChem CID: 2535061

理论计算性质

• Acid pKa: 2.7953107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43926066
• LogD (pH = 7.4): -1.4091384
• Log P: 2.223
• 摩尔折射率: 75.2257 cm^3
• 极化性: 24.149443 Å^3
• 极化表面积: 68.01 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: 178 - 180°C
• 疏水性(logP): 3.317

产品相关信息

• 纯度: 95%