7-(pyridin-3-yl)-2H,3H-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid

• ChemBase编号: 123197
• 分子式: C17H12N2O4
• 平均质量: 308.28818
• 单一同位素质量: 308.07970687
• SMILES: c12nc(cc(c1cc1c(c2)OCCO1)C(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)c1cc(nc2c1cc1OCCOc1c2)c1cccnc1
• InChI: InChI=1S/C17H12N2O4/c20-17(21)12-6-13(10-2-1-3-18-9-10)19-14-8-16-15(7-11(12)14)22-4-5-23-16/h1-3,6-9H,4-5H2,(H,20,21)
• InChIKey: KCADBOFODJKLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyridin-3-yl)-2H,3H-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
• IUPAC传统名: 7-(pyridin-3-yl)-2H,3H-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
• 别名: 7-(pyridin-3-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid; 7-pyridin-3-yl-2,3-dihydro[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid

登记号

• MDL号: MFCD08444880
• PubChem SID: 162217550
• PubChem CID: 16228313

理论计算性质

• Acid pKa: 3.4988909
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29645243
• LogD (pH = 7.4): -1.1880788
• Log P: 1.259612
• 摩尔折射率: 80.8002 cm^3
• 极化性: 33.62977 Å^3
• 极化表面积: 81.54 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

• 疏水性(logP): 3.299

产品相关信息

• 纯度: 95%