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

• ChemBase编号: 244260
• 分子式: C11H12N2O2
• 平均质量: 204.22518
• 单一同位素质量: 204.08987763
• SMILES: n1(c2noc(c2)C)c(cc(c1C)C=O)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1noc(c1)C)C
• InChI: InChI=1S/C11H12N2O2/c1-7-4-10(6-14)9(3)13(7)11-5-8(2)15-12-11/h4-6H,1-3H3
• InChIKey: NDTIIGDOZXVDOY-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-carbaldehyde
• IUPAC传统名: 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbaldehyde
• 别名: 2,5-dimethyl-1-(5-methylisoxazol-3-yl)-1H-pyrrole-3-carbaldehyde

登记号

• MDL号: MFCD06380321
• PubChem SID: 164300170
• PubChem CID: 2466733

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4841586
• LogD (pH = 7.4): 1.4841995
• Log P: 1.4842
• 摩尔折射率: 69.599 cm^3
• 极化性: 20.831676 Å^3
• 极化表面积: 48.03 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: 75 - 77°C
• 疏水性(logP): 2.093

产品相关信息

• 纯度: 95%