3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1,2-oxazole-5-carboxylic acid

• ChemBase编号: 17354
• 分子式: C10H11N3O3
• 平均质量: 221.21264
• 单一同位素质量: 221.08004123
• SMILES: c1(c2c(n(nc2)CC)C)cc(on1)C(=O)O
• Canonical SMILES: CCn1ncc(c1C)c1noc(c1)C(=O)O
• InChI: InChI=1S/C10H11N3O3/c1-3-13-6(2)7(5-11-13)8-4-9(10(14)15)16-12-8/h4-5H,3H2,1-2H3,(H,14,15)
• InChIKey: FKGSVAZABZXXDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1,2-oxazole-5-carboxylic acid
• IUPAC传统名: 3-(1-ethyl-5-methylpyrazol-4-yl)-1,2-oxazole-5-carboxylic acid
• 别名: 3-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-isoxazole-5-carboxylic acid; 3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1,2-oxazole-5-carboxylic acid; 3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)isoxazole-5-carboxylic acid

登记号

• CAS号: 957487-33-1
• MDL号: MFCD04970293
• PubChem SID: 160980661
• PubChem CID: 6484395

理论计算性质

• Acid pKa: 2.9568982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.600021
• LogD (pH = 7.4): -2.5504143
• Log P: 0.6568939
• 摩尔折射率: 68.1996 cm^3
• 极化性: 21.83155 Å^3
• 极化表面积: 81.15 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

• 疏水性(logP): 1.125

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%