2-{5-[4-(prop-2-en-1-yloxy)phenyl]-2H-1,2,3,4-tetrazol-2-yl}acetic acid

• ChemBase编号: 312157
• 分子式: C12H12N4O3
• 平均质量: 260.24868
• 单一同位素质量: 260.09094026
• SMILES: n1n(nnc1c1ccc(cc1)OCC=C)CC(=O)O
• Canonical SMILES: C=CCOc1ccc(cc1)c1nnn(n1)CC(=O)O
• InChI: InChI=1S/C12H12N4O3/c1-2-7-19-10-5-3-9(4-6-10)12-13-15-16(14-12)8-11(17)18/h2-6H,1,7-8H2,(H,17,18)
• InChIKey: ZQBJZFTXEOEXEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(prop-2-en-1-yloxy)phenyl]-2H-1,2,3,4-tetrazol-2-yl}acetic acid
• IUPAC传统名: {5-[4-(prop-2-en-1-yloxy)phenyl]-1,2,3,4-tetrazol-2-yl}acetic acid
• 别名: {5-[4-(allyloxy)phenyl]-2H-tetrazol-2-yl}acetic acid

登记号

• CAS号: 899009-67-7
• MDL号: MFCD07600992

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.062601954
• LogD (pH = 7.4): -1.2245567
• Log P: 2.2496636
• 摩尔折射率: 90.3467 cm^3
• 极化性: 25.853708 Å^3
• 极化表面积: 90.13 Å^2