pentafluorophenyl 2-(morpholin-4-yl)pyrimidine-5-carboxylate

• ChemBase编号: 97354
• 分子式: C15H10F5N3O3
• 平均质量: 375.250216
• 单一同位素质量: 375.0642323
• SMILES: Fc1c(c(c(c(c1F)OC(=O)c1cnc(nc1)N1CCOCC1)F)F)F
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C15H10F5N3O3/c16-8-9(17)11(19)13(12(20)10(8)18)26-14(24)7-5-21-15(22-6-7)23-1-3-25-4-2-23/h5-6H,1-4H2
• InChIKey: SXCSIAUTNMKWKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 2-(morpholin-4-yl)pyrimidine-5-carboxylate
• IUPAC传统名: pentafluorophenyl 2-(morpholin-4-yl)pyrimidine-5-carboxylate
• 别名: pentafluorophenyl 2-morpholin-4-ylpyrimidine-5-carboxylate; Pentafluorophenyl 2-morpholin-4-ylpyrimidine-5-carboxylate 97%

登记号

• CAS号: 941717-05-1
• MDL号: MFCD09879983
• PubChem SID: 162083964
• PubChem CID: 24229769

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9929895
• LogD (pH = 7.4): 2.9930098
• Log P: 2.99301
• 摩尔折射率: 79.0563 cm^3
• 极化性: 28.293858 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%