2-{3,7-dimethyl-5-oxo-5H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl}acetic acid

• ChemBase编号: 18580
• 分子式: C9H10N4O3
• 平均质量: 222.2007
• 单一同位素质量: 222.0752902
• SMILES: n12c(nnc2C)[nH]c(c(c1=O)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1c(C)[nH]c2n(c1=O)c(C)nn2
• InChI: InChI=1S/C9H10N4O3/c1-4-6(3-7(14)15)8(16)13-5(2)11-12-9(13)10-4/h3H2,1-2H3,(H,10,12)(H,14,15)
• InChIKey: GLFFVDKRQIEDRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,7-dimethyl-5-oxo-5H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl}acetic acid
• IUPAC传统名: {3,7-dimethyl-5-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl}acetic acid
• 别名: (3,7-Dimethyl-5-oxo-5,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)acetic acid; (3,7-Dimethyl-5-oxo-5,8-dihydro-[1,2,4]triazolo-[4,3-a]pyrimidin-6-yl)-acetic acid

登记号

• MDL号: MFCD08144846
• PubChem SID: 160981887
• PubChem CID: 6502031

理论计算性质

• Acid pKa: 3.523799
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8064063
• LogD (pH = 7.4): -4.205956
• Log P: -0.8375653
• 摩尔折射率: 57.4138 cm^3
• 极化性: 19.983746 Å^3
• 极化表面积: 97.11 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

• 分配系数: -0.18

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%