7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

Modify Date: 2023-02-01 10:00:13

7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione Structure
7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione structure
Common Name 7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CAS Number 116763-36-1 Molecular Weight 298.38400
Density 1.62g/cm3 Boiling Point 559.9ºC at 760mmHg
Molecular Formula C11H14N4O2S2 Melting Point N/A
MSDS N/A Flash Point 292.4ºC

 Names

Name 7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.62g/cm3
Boiling Point 559.9ºC at 760mmHg
Molecular Formula C11H14N4O2S2
Molecular Weight 298.38400
Flash Point 292.4ºC
Exact Mass 298.05600
PSA 112.42000
LogP 0.23980
Vapour Pressure 1.45E-12mmHg at 25°C
Index of Refraction 1.788

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UO8422650
CHEMICAL NAME :
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(1,3-dithiolan-2-ylmethyl) -
CAS REGISTRY NUMBER :
116763-36-1
LAST UPDATED :
199806
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C11-H14-N4-O2-S2
MOLECULAR WEIGHT :
298.41

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1835 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #4868186
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
457 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
DECRDP Drugs under Experimental and Clinical Research. (Bioscience Ediprint, Blvd. James-Fazy 13, 1201 Geneva 1, Switzerland) V.1- 1977- Volume(issue)/page/year: 16,263,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1200 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique. (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France) V.9- 1974- Volume(issue)/page/year: 24,635,1989
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
534 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
DECRDP Drugs under Experimental and Clinical Research. (Bioscience Ediprint, Blvd. James-Fazy 13, 1201 Geneva 1, Switzerland) V.1- 1977- Volume(issue)/page/year: 16,263,1990

 Synthetic Route

~50%

7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione Structure

7-(1,3-dithiola...

CAS#:116763-36-1

Literature: European Journal of Medicinal Chemistry, , vol. 24, # 6 p. 635 - 638

 Precursor & DownStream

Precursor  2

DownStream  0

 Synonyms

7-(1,3-dithiolan-2-ylmethyl)theophylline
3,7-Dihydro-1,3-dimethyl-7-(1,3-dithiolan-2-ylmethyl)-1H-purine-2,6-dione
Nestifyllinum [INN-Latin]
Abc 99
Nestifilina [INN-Spanish]
7-(1,3-Dithiolan-2-ylmethyl)-1,3-dimethylxanthine
7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
Nestifylline
Nestifylline [INN]
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