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

• ChemBase编号: 60954
• 分子式: C8H10N4O3
• 平均质量: 210.19
• 单一同位素质量: 210.0752902
• SMILES: c12NC(=O)C(Cn1ncn2)CC(=O)OC
• Canonical SMILES: COC(=O)CC1Cn2ncnc2NC1=O
• InChI: InChI=1S/C8H10N4O3/c1-15-6(13)2-5-3-12-8(9-4-10-12)11-7(5)14/h4-5H,2-3H2,1H3,(H,9,10,11,14)
• InChIKey: CDARKMFZIAEBEH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11058053
• PubChem SID: 162026695
• PubChem CID: 25249516

理论计算性质

• Acid pKa: 9.333985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6119652
• LogD (pH = 7.4): -0.61667925
• Log P: -0.6119044
• 摩尔折射率: 62.2221 cm^3
• 极化性: 18.732483 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false