pentafluorophenyl 2-(pyridin-3-yl)-1,3-thiazole-4-carboxylate

• ChemBase编号: 97374
• 分子式: C15H5F5N2O2S
• 平均质量: 372.269416
• 单一同位素质量: 371.99918951
• SMILES: Fc1c(c(c(c(c1F)OC(=O)c1csc(n1)c1cccnc1)F)F)F
• Canonical SMILES: O=C(c1csc(n1)c1cccnc1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C15H5F5N2O2S/c16-8-9(17)11(19)13(12(20)10(8)18)24-15(23)7-5-25-14(22-7)6-2-1-3-21-4-6/h1-5H
• InChIKey: LHRLGPDYSCUADI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 2-(pyridin-3-yl)-1,3-thiazole-4-carboxylate
• IUPAC传统名: pentafluorophenyl 2-(pyridin-3-yl)-1,3-thiazole-4-carboxylate
• 别名: pentafluorophenyl 2-pyrid-3-yl-1,3-thiazole-4-carboxylate; Pentafluorophenyl 2-pyridin-3-yl-1,3-thiazole-4-carboxylate 97%

登记号

• CAS号: 906352-58-7
• MDL号: MFCD09025821
• PubChem SID: 162083984
• PubChem CID: 18525705

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.988212
• LogD (pH = 7.4): 3.9997818
• Log P: 3.9999318
• 摩尔折射率: 86.724 cm^3
• 极化性: 28.61682 Å^3
• 极化表面积: 52.08 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%