2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 249614
• 分子式: C11H12N2O3
• 平均质量: 220.22458
• 单一同位素质量: 220.08479225
• SMILES: c1(c(n(c2noc(c2)C)c(c1)C)C)C(=O)O
• Canonical SMILES: Cc1onc(c1)n1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C11H12N2O3/c1-6-4-9(11(14)15)8(3)13(6)10-5-7(2)16-12-10/h4-5H,1-3H3,(H,14,15)
• InChIKey: VZCAPDCBGHRAFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylic acid
• 别名: 2,5-dimethyl-1-(5-methylisoxazol-3-yl)-1H-pyrrole-3-carboxylic acid

登记号

• MDL号: MFCD07313021
• PubChem SID: 164305524
• PubChem CID: 4962533

理论计算性质

• Acid pKa: 3.3873372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7838762
• LogD (pH = 7.4): -2.1916442
• Log P: 1.3246
• 摩尔折射率: 70.2712 cm^3
• 极化性: 21.315655 Å^3
• 极化表面积: 68.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 177 - 179°C
• 疏水性(logP): 2.164

产品相关信息

• 纯度: 95%