methyl 4-[1-(hydroxyimino)ethyl]-5-methyl-1,2-oxazole-3-carboxylate

• ChemBase编号: 86570
• 分子式: C8H10N2O4
• 平均质量: 198.176
• 单一同位素质量: 198.06405681
• SMILES: n1c(c(c(o1)C)/C(=N/O)/C)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1/C(=N/O)/C)C
• InChI: InChI=1S/C8H10N2O4/c1-4(9-12)6-5(2)14-10-7(6)8(11)13-3/h12H,1-3H3
• InChIKey: IACZFEOGSSWSCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[1-(hydroxyimino)ethyl]-5-methyl-1,2-oxazole-3-carboxylate
• IUPAC传统名: methyl 4-[1-(hydroxyimino)ethyl]-5-methyl-1,2-oxazole-3-carboxylate
• 别名: methyl 4-(1-hydroxyiminoethyl)-5-methylisoxazole-3-carboxylate

登记号

• CAS号: 175277-20-0
• MDL号: MFCD00068117
• PubChem SID: 162073686
• PubChem CID: 9580928

理论计算性质

• Acid pKa: 7.1494875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28420898
• LogD (pH = 7.4): -0.14707002
• Log P: 0.29380712
• 摩尔折射率: 48.5275 cm^3
• 极化性: 17.776957 Å^3
• 极化表面积: 84.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true