3-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid

• ChemBase编号: 17857
• 分子式: C9H10N4O3
• 平均质量: 222.2007
• 单一同位素质量: 222.0752902
• SMILES: c12n(c(=O)c(c([nH]1)C)CCC(=O)O)ncn2
• Canonical SMILES: Cc1c(CCC(=O)O)c(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C9H10N4O3/c1-5-6(2-3-7(14)15)8(16)13-9(12-5)10-4-11-13/h4H,2-3H2,1H3,(H,14,15)(H,10,11,12)
• InChIKey: MMSLJBLQCQNPAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• IUPAC传统名: 3-{5-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• 别名: 3-(5-Methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo-[1,5-a]pyrimidin-6-yl)-propionic acid; 3-(5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid; 3-(5-Methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid; 3-{5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid

登记号

• CAS号: 878441-48-6
• MDL号: MFCD07186562
• PubChem SID: 160981164
• PubChem CID: 6485513

理论计算性质

• Acid pKa: 3.503555
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8077366
• LogD (pH = 7.4): -3.19416
• Log P: 0.18052466
• 摩尔折射率: 57.2646 cm^3
• 极化性: 20.049706 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -0.778
• 疏水性(logP): -1.88

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%