ethyl 2,4-bis(trifluoromethyl)-4aH,10aH-imidazo[1,2-a]1,8-naphthyridine-8-carboxylate

• ChemBase编号: 39811
• 分子式: C15H11F6N3O2
• 平均质量: 379.2571592
• 单一同位素质量: 379.07554593
• SMILES: C1=C(C2C(N=C1C(F)(F)F)n1c(C=C2)nc(c1)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cn2c(n1)C=CC1C2N=C(C=C1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H11F6N3O2/c1-2-26-13(25)9-6-24-11(22-9)4-3-7-8(14(16,17)18)5-10(15(19,20)21)23-12(7)24/h3-7,12H,2H2,1H3
• InChIKey: SQSDNQBEMPGWDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,4-bis(trifluoromethyl)-4aH,10aH-imidazo[1,2-a]1,8-naphthyridine-8-carboxylate
• IUPAC传统名: ethyl 2,4-bis(trifluoromethyl)-4aH,10aH-imidazo[1,2-a]1,8-naphthyridine-8-carboxylate
• 别名: Ethyl 2,4-bis(trifluoromethyl)imidazo-[1,2-a][1,8]naphthyridine-8-carboxylate; Ethyl 2,4-bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridine-8-carboxylate

登记号

• MDL号: MFCD03425707
• PubChem SID: 161003118
• PubChem CID: 2782953

理论计算性质

• Acid pKa: 19.253849
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7740855
• LogD (pH = 7.4): 3.777478
• Log P: 3.7775214
• 摩尔折射率: 79.3274 cm^3
• 极化性: 27.983978 Å^3
• 极化表面积: 56.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 189 - 191 °C; 189-191°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%