pentafluorophenyl 6-(oxan-4-yloxy)pyridine-3-carboxylate

• ChemBase编号: 100246
• 分子式: C17H12F5NO4
• 平均质量: 389.273496
• 单一同位素质量: 389.06864897
• SMILES: n1c(ccc(c1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F)OC1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1)OC1CCOCC1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C17H12F5NO4/c18-11-12(19)14(21)16(15(22)13(11)20)27-17(24)8-1-2-10(23-7-8)26-9-3-5-25-6-4-9/h1-2,7,9H,3-6H2
• InChIKey: DOADFHHFWSVLLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 6-(oxan-4-yloxy)pyridine-3-carboxylate
• IUPAC传统名: pentafluorophenyl 6-(oxan-4-yloxy)pyridine-3-carboxylate
• 别名: pentafluorophenyl 6-(tetrahydropyran-4-yloxy)nicotinate; Pentafluorophenyl-2-(tetrahydropyran-4-yloxy)pyridine-5-carboxylate; Pentafluorophenyl 6-(tetrahydropyran-4-yloxy)nicotinate 97%

登记号

• CAS号: 910036-96-3
• MDL号: MFCD09702389
• PubChem SID: 162086588
• PubChem CID: 24229582

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5284798
• LogD (pH = 7.4): 3.5284908
• Log P: 3.5284908
• 摩尔折射率: 82.0382 cm^3
• 极化性: 30.440678 Å^3
• 极化表面积: 57.65 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: 114.5-118°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%