4-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 31280
• 分子式: C11H12N2O4
• 平均质量: 236.22398
• 单一同位素质量: 236.07970687
• SMILES: c1(c(Cc2c(onc2C)C)c(on1)C)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1Cc1c(C)noc1C)C
• InChI: InChI=1S/C11H12N2O4/c1-5-8(6(2)16-12-5)4-9-7(3)17-13-10(9)11(14)15/h4H2,1-3H3,(H,14,15)
• InChIKey: FQVIGRPELVFYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 4-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
• 别名: 4-(3,5-Dimethyl-isoxazol-4-ylmethyl)-5-methyl-isoxazole-3-carboxylic acid

登记号

• MDL号: MFCD07399635
• PubChem SID: 160994587
• PubChem CID: 6495997

理论计算性质

• Acid pKa: 3.6955695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43913764
• LogD (pH = 7.4): -1.9408677
• Log P: 1.3680567
• 摩尔折射率: 60.4543 cm^3
• 极化性: 21.458694 Å^3
• 极化表面积: 89.36 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