116763-36-1

116763-36-1 structure

116763-36-1 structure

Name: 7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
Chemical Name: 7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CAS Number: 116763-36-1
Molecular Formula: C₁₁H₁₄N₄O₂S₂
Molecular Weight: 298.38400
Create Date: 2017-11-27 03:56:01
Modify Date: 2023-02-01 10:00:13

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

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

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

5614-53-9 structure

5614-53-9

540-63-6 structure

540-63-6

~50%

116763-36-1 structure

116763-36-1

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

Precursor 2
5614-53-9 540-63-6
DownStream 0