methyl 7H-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate

• ChemBase编号: 254173
• 分子式: C11H8N2O4
• 平均质量: 232.19222
• 单一同位素质量: 232.04840675
• SMILES: c1(nnc2c(c1)cc1c(c2)OCO1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2cc3OCOc3cc2nn1
• InChI: InChI=1S/C11H8N2O4/c1-15-11(14)8-2-6-3-9-10(17-5-16-9)4-7(6)12-13-8/h2-4H,5H2,1H3
• InChIKey: AGWYYZSCUOUNCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7H-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate
• IUPAC传统名: methyl 7H-[1,3]dioxolo[4,5-g]cinnoline-3-carboxylate
• 别名: methyl [1,3]dioxolo[4,5-g]cinnoline-3-carboxylate

登记号

• MDL号: MFCD09802091
• PubChem SID: 164310083
• PubChem CID: 17504262

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9636802
• LogD (pH = 7.4): 0.9636911
• Log P: 0.9636913
• 摩尔折射率: 57.2628 cm^3
• 极化性: 22.982183 Å^3
• 极化表面积: 70.54 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): 1.312

产品相关信息

• 纯度: 95%