8-(beta-Cyclohexylethyl)theophylline

Modify Date: 2024-01-20 14:32:51

8-(beta-Cyclohexylethyl)theophylline Structure
8-(beta-Cyclohexylethyl)theophylline structure
 Common Name 8-(beta-Cyclohexylethyl)theophylline
CAS Number 5426-90-4 Molecular Weight 290.36100
Density 1.218g/cm3 Boiling Point 525ºC at 760 mmHg
Molecular Formula C15H22N4O2 Melting Point N/A
MSDS N/A Flash Point 271.3ºC

 Names

Name 8-(2-cyclohexylethyl)-1,3-dimethyl-7H-purine-2,6-dione

 Chemical & Physical Properties

Density 1.218g/cm3
Boiling Point 525ºC at 760 mmHg
Molecular Formula C15H22N4O2
Molecular Weight 290.36100
Flash Point 271.3ºC
Exact Mass 290.17400
PSA 72.68000
LogP 1.47320
Index of Refraction 1.572
InChIKey VKORYKNVGDXUOK-UHFFFAOYSA-N
SMILES Cn1c(=O)c2[nH]c(CCC3CCCCC3)nc2n(C)c1=O

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH5093400
CHEMICAL NAME :
Theophylline, 8-(2-cyclohexylethyl)-
CAS REGISTRY NUMBER :
5426-90-4
LAST UPDATED :
197901
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C15-H22-N4-O2
MOLECULAR WEIGHT :
290.41
WISWESSER LINE NOTATION :
T56 BM DN FNVNVJ C2- AL6TJ& F1 H1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

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#04359
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