1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 272709
• 分子式: C12H11N3O4
• 平均质量: 261.23344
• 单一同位素质量: 261.07495585
• SMILES: c1(nnn(c1C)c1cc2c(OCCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H11N3O4/c1-7-11(12(16)17)13-14-15(7)8-2-3-9-10(6-8)19-5-4-18-9/h2-3,6H,4-5H2,1H3,(H,16,17)
• InChIKey: SPUKSOAJZKGHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,3-triazole-4-carboxylic acid
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

登记号

• MDL号: MFCD12540701
• PubChem SID: 164328619
• PubChem CID: 43332482

理论计算性质

• Acid pKa: 2.8477042
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.165365
• LogD (pH = 7.4): -2.0558498
• Log P: 1.4343156
• 摩尔折射率: 65.768 cm^3
• 极化性: 25.020296 Å^3
• 极化表面积: 86.47 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: 189 - 191°C
• 疏水性(logP): 1.676

产品相关信息

• 纯度: 95%