Theophylline, 8,8'-ethylenebis-

CAS 1784-67-4 MFCD01682265

化学结构图

1784-67-4
SMILES: Cn1c(=O)c2[nH]c(CCc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)nc2n(C)c1=O

化学属性

Mol. FormulaC16H18N8O4
Mol. Weight386.42

别名和识别编码

Chemical NameTheophylline, 8,8'-ethylenebis-
Synonym 8,8'-Dimethylene-bis-theophylline 8,8'-Ethylenebistheophylline
Wiswesser Line NotationT56 BM DN FNVNVJ F1 H1 C2- CT56 BM DN FNVNVJ F1 H1
Beilstein Registry Number1192852
CAS Number1784-67-4
InChIKeyAZDQOGJHRRZXFQ-UHFFFAOYSA-N
PubChem Substance ID95038
InChIInChI=1S/C16H18N8O4/c1-21-11-9(13(25)23(3)15(21)27)17-7(19-11)5-6-8-18-10-12(20-8)22(2)16(28)24(4)14(10)26/h5-6H2,1-4H3,(H,17,19)(H,18,20)
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安全信息

RTECSXH5210000 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 56 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems
   Laboratory, NIOSH Exchange Chemicals.  (Aberdeen Proving Ground, MD 21010)
   Volume(issue)/page/year: NX#04374

系列性分类

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