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

• ChemBase编号: 90894
• 分子式: C5H5NO3
• 平均质量: 127.0981
• 单一同位素质量: 127.02694303
• SMILES: n1cc(c(o1)C(=O)O)C
• Canonical SMILES: Cc1cnoc1C(=O)O
• InChI: InChI=1S/C5H5NO3/c1-3-2-6-9-4(3)5(7)8/h2H,1H3,(H,7,8)
• InChIKey: RITPLLYUVXGBFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1,2-oxazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-1,2-oxazole-5-carboxylic acid
• 别名: 5-Carboxy-4-methylisoxazole; 4-Methyl-1,2-oxazole-5-carboxylic acid; 4-Methylisoxazole-5-carboxylic acid 95%; 4-methyl-1,2-oxazole-5-carboxylic acid; 4-methylisoxazole-5-carboxylic acid

登记号

• CAS号: 261350-46-3
• MDL号: MFCD08235209
• PubChem SID: 162077603
• PubChem CID: 15880724

理论计算性质

• Acid pKa: 2.7753305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.233471
• LogD (pH = 7.4): -3.0671325
• Log P: 0.42879665
• 摩尔折射率: 29.6749 cm^3
• 极化性: 10.599452 Å^3
• 极化表面积: 63.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 133 - 135°C; 159-160°C
• 疏水性(logP): 0.316

安全信息

• 保存注意事项: Irritant/Light Sensitive

产品相关信息

• 纯度: 95%; 97%; 98%