pentafluorophenyl 2-(pyrrolidin-1-yl)pyrimidine-5-carboxylate

• ChemBase编号: 96339
• 分子式: C15H10F5N3O2
• 平均质量: 359.250816
• 单一同位素质量: 359.06931768
• SMILES: N1(c2ncc(cn2)C(=O)Oc2c(c(c(c(c2F)F)F)F)F)CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C15H10F5N3O2/c16-8-9(17)11(19)13(12(20)10(8)18)25-14(24)7-5-21-15(22-6-7)23-3-1-2-4-23/h5-6H,1-4H2
• InChIKey: YXDSLCBLWCPTJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 2-(pyrrolidin-1-yl)pyrimidine-5-carboxylate
• IUPAC传统名: pentafluorophenyl 2-(pyrrolidin-1-yl)pyrimidine-5-carboxylate
• 别名: pentafluorophenyl 2-pyrrolidin-1-ylpyrimidine-5-carboxylate; Pentafluorophenyl 2-pyrrolidin-1-ylpyrimidine-5-carboxylate 97%

登记号

• CAS号: 946409-38-7
• MDL号: MFCD09817560
• PubChem SID: 162082988
• PubChem CID: 24229768

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6172853
• LogD (pH = 7.4): 3.6173077
• Log P: 3.617308
• 摩尔折射率: 77.5228 cm^3
• 极化性: 27.495455 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 143-144°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%