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

• ChemBase编号: 77232
• 分子式: C9H8N2O4
• 平均质量: 208.17082
• 单一同位素质量: 208.04840675
• SMILES: n1c(c(c(o1)c1noc(c1)C)C(=O)O)C
• Canonical SMILES: Cc1onc(c1)c1onc(c1C(=O)O)C
• InChI: InChI=1S/C9H8N2O4/c1-4-3-6(11-14-4)8-7(9(12)13)5(2)10-15-8/h3H,1-2H3,(H,12,13)
• InChIKey: ASBPDKJMOPNMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxylic acid
• IUPAC传统名: 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxylic acid
• 别名: 3-Methyl-5-(5-methylisoxazol-3-yl)isoxazole-4-carboxylic acid; 3',5-Dimethyl-3,5'-biisoxazole-4'-carboxylic acid 97%; 3-Methyl-5-(5-methylisoxazol-3-yl)isoxazole-4-carboxylic acid

登记号

• CAS号: 849066-63-3
• MDL号: MFCD01880302
• PubChem SID: 162042105
• PubChem CID: 2744621

理论计算性质

• LogD (pH = 7.4): -2.5863514
• Log P: 0.6439278
• 摩尔折射率: 50.5811 cm^3
• 极化性: 19.245592 Å^3
• 极化表面积: 89.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 3.8672063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9934986

分子性质

理化性质

• 熔点: 167-168°C

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 97%