8-Hexyltheophylline

CAS 5429-37-8 MFCD00983047

化学结构图

5429-37-8
SMILES: CCCCCCc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1

化学属性

Mol. FormulaC13H20N4O2
Mol. Weight264.37

别名和识别编码

Chemical NameTheophylline, 8-hexyl-
Synonym 3,7-dihydro-1,3-dimethyl-8-hexyl-1H-purine-2,6-dione 8-Hexyltheophylline 1H-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-hexyl- 8-hexyltheophylline Xanthine, 1,3-dimethyl-8-hexyl- theophylline, 8-hexyl-
InChIKeySHZWWHZISZGGHB-UHFFFAOYSA-N
Wiswesser Line NotationT56 BM DN FNVNVJ C6 F1 H1
Beilstein Registry Number1134371
CAS Number5429-37-8
PubChem Substance ID79481
InChIInChI=1S/C13H20N4O2/c1-4-5-6-7-8-9-14-10-11(15-9)16(2)13(19)17(3)12(10)18/h4-8H2,1-3H3,(H,14,15)
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分类

  • {uni_hamburg} no charge; nitrogen heterocycle; aromatic; large ring; fused rings; 5ring; 6ring; 9ring; urea; amide; lactame; 1fragment

相关文献及参考

  • Short: IV/8A Title: Enthalpies of Fusion and Transition of Organic Compounds Author: Zhang, Z.-Y.; Frenkel, M.; March, K.N.; Wilhoit, R.C. Editor: Marsh, K.N. Source: Landolt-Börnstein, New Series Volume: IV/8A Year: 1995 Keyword: organic compounds; enthaly of fusion; melting point; phase transition ISBN: 3-540-58854-X ISBN: 978-3-540-58854-2 Internet Resource: DOI:10.1007/b55145 RefComment: VIII, 588 pages.

安全信息

RTECSXH5700000 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 500 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JMCMAR Journal of Medicinal Chemistry.  (American Chemical Soc.,
   Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC
   20037)  V.6-    1963-  Volume(issue)/page/year: 14,1202,1971

系列性分类

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