4-(二甲基氨基)-3,5,6,10,12,12alpha-六羟基-6-甲基-1,11-二氧代-1,4,4A,5,5A,6,11,12alpha-八氢-2-并四苯甲酰胺
[CAS# 14206-58-7]

基本信息

• 产品分类: 原料药 >> 抗生素类药物 >> 四环素类药
• 产品名称: 4-(二甲基氨基)-3,5,6,10,12,12alpha-六羟基-6-甲基-1,11-二氧代-1,4,4A,5,5A,6,11,12alpha-八氢-2-并四苯甲酰胺
• 英文名: 4-(Dimethylamino)-3,5,6,10,12,12alpha-Hexahydroxy-6-Methyl-1,11-Dioxo-1,4,4A,5,5A,6,11,12alpha-Octahydro-2-Tetracenecarboxamide
• 别名: 2-naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6S,12aS)-; 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, [4S-(4α,4aα,5α,5aα,6β,12aα)]-; 4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide
• 分子式: C₂₂H₂₄N₂O₉
• 分子量: 460.43
• CAS 登录号: 14206-58-7
• 分子行输入简码 SMILES: CN(C)C1C(\O)=C(/C(=O)C2(O)C1C(O)C4\C(=C2\O)C(=O)c3c(O)cccc3C4(C)O)C(N)=O
• 国际化学标识码 InChI: 1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)
• 国际化学标识检索码 InChIKey: IWVCMVBTMGNXQD-UHFFFAOYSA-N

物理化学性质

• 密度: 1.717g/cm³ （计算值）
• 沸点: 839.646°C at 760 mmHg （计算值）
• 闪点: 461.601°C （计算值）
• 折射率: 1.762 （计算值）

参考文献

• (1): Gilles Klopman, Liliana R. Stefan and Roustem D. Saiakhov. ADME evaluation: 2. A computer model for the prediction of intestinal absorption in humans, Eur. J. Pharm. Sci. 2002, 17 (4-5), 253-263A total of 50 drugs and their %HIA (Human Intestinal Absorption) values taken from the table given in the paper. "Flucloxacillin" was retrieved as "Floxacillin" from ChemIDplus. "Azimilide" had to be drawn as structure was not available for download from ChemIDplus (though it was depicted there).
• (2): Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493