6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinoline-7-carbaldehyde

• ChemBase编号: 113952
• 分子式: C11H7NO4
• 平均质量: 217.17758
• 单一同位素质量: 217.03750771
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)C=O
• Canonical SMILES: O=Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C11H7NO4/c13-4-7-1-6-2-9-10(16-5-15-9)3-8(6)12-11(7)14/h1-4H,5H2,(H,12,14)
• InChIKey: JHECNOLILDQPIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinoline-7-carbaldehyde
• IUPAC传统名: 6-oxo-2H,5H-[1,3]dioxolo[4,5-g]quinoline-7-carbaldehyde
• 别名: 6-Oxo-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carbaldehyde; 6-oxo-5,6-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carbaldehyde

登记号

• MDL号: MFCD02596873
• PubChem SID: 162098827
• PubChem CID: 3145231

理论计算性质

• Acid pKa: 12.983734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6490026
• LogD (pH = 7.4): 0.6490016
• Log P: 0.6490027
• 摩尔折射率: 56.195 cm^3
• 极化性: 20.597893 Å^3
• 极化表面积: 64.63 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

• 分配系数: 1.543

产品相关信息

• 纯度: 95+%
• 分类: Derivatives & analogs of Natural Compounds