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

• ChemBase编号: 100263
• 分子式: C14H9F5N2O3S
• 平均质量: 380.289876
• 单一同位素质量: 380.02540426
• SMILES: s1c(nc(c1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F)N1CCOCC1
• Canonical SMILES: O=C(c1csc(n1)N1CCOCC1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C14H9F5N2O3S/c15-7-8(16)10(18)12(11(19)9(7)17)24-13(22)6-5-25-14(20-6)21-1-3-23-4-2-21/h5H,1-4H2
• InChIKey: NABJYXXXUIZUOT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 921939-02-8
• MDL号: MFCD09817538
• PubChem SID: 162086613
• PubChem CID: 24229699

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7666247
• LogD (pH = 7.4): 3.7666273
• Log P: 3.7666273
• 摩尔折射率: 76.7557 cm^3
• 极化性: 27.98773 Å^3
• 极化表面积: 51.66 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: 118-119.5°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%