pentafluorophenyl 2-(thiomorpholin-4-yl)pyridine-4-carboxylate

• ChemBase编号: 100255
• 分子式: C16H11F5N2O2S
• 平均质量: 390.327756
• 单一同位素质量: 390.0461397
• SMILES: n1ccc(cc1N1CCSCC1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(c1ccnc(c1)N1CCSCC1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C16H11F5N2O2S/c17-10-11(18)13(20)15(14(21)12(10)19)25-16(24)8-1-2-22-9(7-8)23-3-5-26-6-4-23/h1-2,7H,3-6H2
• InChIKey: CXWZKWSFJLNFMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 2-(thiomorpholin-4-yl)pyridine-4-carboxylate
• IUPAC传统名: pentafluorophenyl 2-(thiomorpholin-4-yl)pyridine-4-carboxylate
• 别名: Pentafluorophenyl 2-thiomorpholin-4-ylpyridine-4-carboxylate; Pentafluorophenyl 2-thiomorpholin-4-ylisonicotinate 97%; pentafluorophenyl 2-thiomorpholin-4-ylisonicotinate

登记号

• CAS号: 934570-42-0
• MDL号: MFCD09702363
• PubChem SID: 162087412
• PubChem CID: 24229510

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.149687
• LogD (pH = 7.4): 4.1935873
• Log P: 4.1941786
• 摩尔折射率: 86.8882 cm^3
• 极化性: 31.298996 Å^3
• 极化表面积: 42.43 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: 11-100.5°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%