(3aS,9aS)-8-氟-2,3,3a,9a-四氢-1H-[1,4]苯并二氧杂环己并[2,3-c]吡咯
[CAS# 105182-45-4]

基本信息

• 产品名称: (3aS,9aS)-8-氟-2,3,3a,9a-四氢-1H-[1,4]苯并二氧杂环己并[2,3-c]吡咯
• 英文名: (3aS,9aS)-8-Fluoro-2,3,3a,9a-Tetrahydro-1H-[1,4]Benzodioxino[2,3-c]Pyrrole
• 别名: 1H-(1,4)Benzodioxino(2,3-C)Pyrrole, 5-Fluoro-2,3,3A,9A-Tetrahydro-, (3As,9As)-; 1H-(1,4)Benzodioxino(2,3-C)Pyrrole, 5-Fluoro-2,3,3A,9A-Tetrahydro-, (3As-Trans)-; Fluparoxan
• 分子式: C₁₀H₁₀FNO₂
• 分子量: 195.19
• CAS 登录号: 105182-45-4
• 分子行输入简码 SMILES: [C@@H]12OC3=C(O[C@H]1CNC2)C=CC=C3F
• 国际化学标识码 InChI: 1S/C10H10FNO2/c11-6-2-1-3-7-10(6)14-9-5-12-4-8(9)13-7/h1-3,8-9,12H,4-5H2/t8-,9-/m0/s1
• 国际化学标识检索码 InChIKey: XSOUHEXVEOQRKJ-IUCAKERBSA-N

物理化学性质

• 密度: 1.277g/cm³ （计算值）
• 沸点: 282.369°C at 760 mmHg （计算值）
• 闪点: 124.573°C （计算值）

参考文献

• (1): Jennifer D. Irvine, Lori Takahashi, Karen Lockhart, Jonathan Cheong, John W. Tolan, H. E. Selick, and J. Russell Grove. MDCK (Madin-Darby Canine Kidney) Cells: a Tool for Membrane Permeability Screening, J. Pharm. Sci. 2000, 88(1), 28-33A total of 55 drugs and their human % absorption values have been made available by the authors. One compound, "0311C90", was obtained by authors from Glaxo-Wellcome and we have not provided its structure or values here in our files. Compounds "acebutolol HCl", "alprenolol HCl", "bupropion HCl", "labetatol HCl", "oxyprenolol HCl", "propranolol HCl", "ranitidine HCl", and "sotalol HCl" were retrieved as "acebutolol", "alprenolol", "bupropion", "labetatol", "oxyprenolol", "propranolol", "ranitidine" and "sotalol". To the best of our understanding, this should not matter for QSAR modeling purposes. Further, "terbutaline hemisulfate" was retrieved as "terbutaline".