1H-Purine-2,6-dione, 8-(3-cyclohexen-1-yl)-3,7-dihydro-1,3-dimethyl- (9CI)

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Names

[ CAS No. ]:
74039-68-2

[ Name ]:
1H-Purine-2,6-dione, 8-(3-cyclohexen-1-yl)-3,7-dihydro-1,3-dimethyl- (9CI)

[Synonym ]:
8-(3-Cyclohexen-1-yl)theophylline
Theophylline,8-(3-cyclohexen-1-yl)
1H-Purine-2,6-dione,8-(3-cyclohexen-1-yl)-3,7-dihydro-1,3-dimethyl

Chemical & Physical Properties

[ Density]:
1.318g/cm3

[ Boiling Point ]:
524ºC at 760 mmHg

[ Molecular Formula ]:
C13H16N4O2

[ Molecular Weight ]:
260.29200

[ Flash Point ]:
270.7ºC

[ Exact Mass ]:
260.12700

[ PSA ]:
72.68000

[ LogP ]:
0.78400

[ Index of Refraction ]:
1.611

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH5093320
CHEMICAL NAME :
Theophylline, 8-(3-cyclohexen-1-yl)-
CAS REGISTRY NUMBER :
74039-68-2
LAST UPDATED :
197906
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C13-H16-N4-O2
MOLECULAR WEIGHT :
260.33
WISWESSER LINE NOTATION :
T56 BM DN FNVNVJ C- CL6UTJ& 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 :
18 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#06896

Related Compounds

  • 3-Methyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-ol
  • 2-Methyl-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]cyclopentan-1-ol
  • 3-[(3-Propyl-1,2,4-oxadiazol-5-yl)methyl]oxolan-3-ol
  • 2,5-Dimethyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]oxolan-3-ol
  • tert-Butyl 3-hydroxy-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxylate
  • 4-[(3-tert-Butyl-1,2,4-oxadiazol-5-yl)methyl]-2-methyloxan-4-ol
  • 1-[(3-tert-Butyl-1,2,4-oxadiazol-5-yl)methyl]-3,3-dimethylcyclohexan-1-ol
  • tert-Butyl N-{3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-hydroxycyclohexyl}carbamate
  • 2-[(3-tert-Butyl-1,2,4-oxadiazol-5-yl)methyl]bicyclo[2.2.1]heptan-2-ol
  • 1-[(3-tert-Butyl-1,2,4-oxadiazol-5-yl)methyl]-2-methylcyclopentan-1-ol
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