2-{6-bromo-7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid

• ChemBase编号: 310851
• 分子式: C8H7BrN4O3
• 平均质量: 287.07018
• 单一同位素质量: 285.9701521
• SMILES: n12c(nc(n2)CC(=O)O)nc(c(c1O)Br)C
• Canonical SMILES: OC(=O)Cc1nn2c(n1)nc(c(c2O)Br)C
• InChI: InChI=1S/C8H7BrN4O3/c1-3-6(9)7(16)13-8(10-3)11-4(12-13)2-5(14)15/h16H,2H2,1H3,(H,14,15)
• InChIKey: CAASPFVVBXJIPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-bromo-7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid
• IUPAC传统名: {6-bromo-7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid
• 别名: (6-bromo-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid

登记号

• CAS号: 709635-25-6
• MDL号: MFCD01103634

理论计算性质

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5270805
• LogD (pH = 7.4): -3.1142976
• Log P: 1.4050089
• 摩尔折射率: 68.0219 cm^3
• 极化性: 21.373056 Å^3
• 极化表面积: 100.61 Å^2