5-fluoro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

• ChemBase编号: 41927
• 分子式: C8H4FNO3
• 平均质量: 181.1206632
• 单一同位素质量: 181.01752121
• SMILES: c1(=O)oc(=O)[nH]c2c1c(F)ccc2
• Canonical SMILES: O=c1oc(=O)c2c([nH]1)cccc2F
• InChI: InChI=1S/C8H4FNO3/c9-4-2-1-3-5-6(4)7(11)13-8(12)10-5/h1-3H,(H,10,12)
• InChIKey: VAAIGNBVENPUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione
• IUPAC传统名: 5-fluoro-1H-3,1-benzoxazine-2,4-dione
• 别名: 5-Fluoro-2H-3,1-benzoxazine-2,4(1H)-dione; 5-Fluoro-2H-3,1-benzoxazine-2,4(1H)-dione; 5-Fluoro-1H-benzo[d][1,3]oxazine-2,4-dione; 5-Fluoroisatoic anhydride; 6-Fluoro-1H-benzo[d][1,3]oxazine-2,4-dione; 6-Fluoro-2H-3,1-benzoxazine-2,4(1H)-dione; 6-Fluorobenzo[d][1,3]oxazine-2,4-dione; NSC 149815

登记号

• CAS号: 78755-94-9; 321-69-7
• MDL号: MFCD00112979
• PubChem SID: 162046690
• PubChem CID: 2783057

理论计算性质

• Acid pKa: 9.270099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6187401
• LogD (pH = 7.4): 1.6132839
• Log P: 1.6188102
• 摩尔折射率: 42.0427 cm^3
• 极化性: 15.087874 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Dark yellow Solid
• 熔点: >200°C (dec.); 230 °C; 230°C
• 密度: 1.502

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%

详细说明

Toronto Research Chemicals - F592025

5-Fluoroisatoic Anhydride is a versatile pharmaceutical intermediate used in the preparation of insulin secretagogues, HCV polymerase inhibitors, anxiolytic agents and other bioactive compounds.

参考文献

• Wright, W.B. et al.: J. Med. Chem., 21, 1087 (1978)
• Cantin, L.D. et al.: Bioorg. Med. Chem. Lett., 17, 2869 (1978)
• Tedesco, R. et al.: J. Med. Chem., 49, 471 (1978)