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

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Names

[ 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-[Amino(thiophen-3-yl)methyl]oxolan-3-ol
3-[1-Amino-2-(propan-2-yloxy)ethyl]oxolan-3-ol
3,3-Dimethyl-10-(1,2-thiazol-4-yl)-2,6-dioxa-9-azaspiro[4.5]decane
3,3-Dimethyl-10-(pyrimidin-5-yl)-2,6-dioxa-9-azaspiro[4.5]decane
3,3-dimethyl-10-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)-2,6-dioxa-9-azaspiro[4.5]decane
10-Cyclohexyl-3,3-dimethyl-2,6-dioxa-9-azaspiro[4.5]decane
methyl({[5-(3-methylbutyl)-1-propyl-1H-1,2,3-triazol-4-yl]methyl})amine
{[1-(cyclopropylmethyl)-5-(3-methylbutyl)-1H-1,2,3-triazol-4-yl]methyl}(methyl)amine
{[1-(2,2-difluoroethyl)-5-(3-methylbutyl)-1H-1,2,3-triazol-4-yl]methyl}(methyl)amine
2-[1-(1-hydroxypropan-2-yl)-5-(oxolan-3-yl)-1H-1,2,3-triazol-4-yl]acetonitrile

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