Nestifylline

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Names

[ Name ]:
Nestifylline

[Synonym ]:
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]

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

Click to get detail synthetic route

Precursor & DownStream

Precursor

Theophylline Impurity 1
1,2-Ethanedithiol

DownStream

Related Compounds

1,4-Dimethyl-3-(4-(2,2,2-trifluoroethoxy)phenyl)-1h-pyrazol-5-ol
2-[4-methyl-5-(1H-pyrazol-5-yl)-1,3-thiazol-2-yl]pyridine
N-(4-methyl-1,3-thiazol-2-yl)-4-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrimidin-2-amine
5-Bromo-4-[2-(2-chlorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine
N-(3-Bromophenyl)-4-chloro-5,6,7,8-tetrahydro-2-quinazolinamine
2-(Aminomethyl)-3,6-dimethylphenol
3-(1H-pyrazol-1-yl)-N-((6-(pyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)benzamide
N-((6-ethoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-1,3,5-trimethyl-1H-pyrazole-4-carboxamide
1-(Furan-2-ylmethyl)-3-((8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)urea
N-(2-(4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)ethyl)-4-(1H-pyrrol-1-yl)benzamide

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