2-ethyl-4-methyl-1,3-oxazole-5-carboxylic acid

• ChemBase编号: 144332
• 分子式: C7H9NO3
• 平均质量: 155.15126
• 单一同位素质量: 155.05824315
• SMILES: CCc1nc(c(o1)C(=O)O)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)O)C
• InChI: InChI=1S/C7H9NO3/c1-3-5-8-4(2)6(11-5)7(9)10/h3H2,1-2H3,(H,9,10)
• InChIKey: GKZNKAQBBPQEBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-1,3-oxazole-5-carboxylic acid
• IUPAC传统名: 2-ethyl-4-methyl-1,3-oxazole-5-carboxylic acid
• 别名: 2-Ethyl-4-methyl-1,3-oxazole-5-carboxylic acid; 2-ethyl-4-methyl-1,3-oxazole-5-carboxylic acid

登记号

• CAS号: 113366-51-1
• MDL号: MFCD09864343
• PubChem SID: 162238547
• PubChem CID: 13835298

理论计算性质

• Acid pKa: 2.8757877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1270993
• LogD (pH = 7.4): -3.0399632
• Log P: 0.44769198
• 摩尔折射率: 37.5602 cm^3
• 极化性: 14.137363 Å^3
• 极化表面积: 63.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C7H9NO3

详细说明

Sigma Aldrich - CBR01098

Analysis Note
may contain up to 0.5 eq water
Other Notes
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