pentafluorophenyl isoquinoline-4-carboxylate

• ChemBase编号: 97383
• 分子式: C16H6F5NO2
• 平均质量: 339.216356
• 单一同位素质量: 339.03186954
• SMILES: Fc1c(c(c(c(c1F)F)OC(=O)c1c2c(cnc1)cccc2)F)F
• Canonical SMILES: O=C(c1cncc2c1cccc2)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C16H6F5NO2/c17-10-11(18)13(20)15(14(21)12(10)19)24-16(23)9-6-22-5-7-3-1-2-4-8(7)9/h1-6H
• InChIKey: DEILZUOGNADSGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl isoquinoline-4-carboxylate
• IUPAC传统名: pentafluorophenyl isoquinoline-4-carboxylate
• 别名: pentafluorophenyl isoquinoline-4-carboxylate; Pentafluorophenyl isoquinoline-4-carboxylate 97%

登记号

• CAS号: 944450-77-5
• MDL号: MFCD09879898
• PubChem SID: 162083993
• PubChem CID: 24229452

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.115076
• LogD (pH = 7.4): 4.1199327
• Log P: 4.119995
• 摩尔折射率: 73.2362 cm^3
• 极化性: 27.76041 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 107-108°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%