1H-Purine-2,6-dione,3,7,8,9-tetrahydro-1,3,9-trimethyl-8-thioxo-

Modify Date: 2025-10-17 11:25:45

1H-Purine-2,6-dione,3,7,8,9-tetrahydro-1,3,9-trimethyl-8-thioxo- structure	Common Name	1H-Purine-2,6-dione,3,7,8,9-tetrahydro-1,3,9-trimethyl-8-thioxo-
	CAS Number	2564-54-7	Molecular Weight	226.25600
	Density	1.57g/cm3	Boiling Point	300.6ºC at 760mmHg
	Molecular Formula	C₈H₁₀N₄O₂S	Melting Point	N/A
	MSDS	N/A	Flash Point	135.6ºC

Name	1,3,9-trimethyl-8-sulfanylidene-7H-purine-2,6-dione
Synonym	More Synonyms

Density	1.57g/cm3
Boiling Point	300.6ºC at 760mmHg
Molecular Formula	C₈H₁₀N₄O₂S
Molecular Weight	226.25600
Flash Point	135.6ºC
Exact Mass	226.05200
PSA	96.81000
Vapour Pressure	0.00111mmHg at 25°C
Index of Refraction	1.726

CHEMICAL IDENTIFICATION

RTECS NUMBER :: NQ5850000

CHEMICAL NAME :: Isocaffeine, 8-mercapto-

CAS REGISTRY NUMBER :: 2564-54-7

LAST UPDATED :: 197902

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C8-H10-N4-O2-S

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 :: 100 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#04386

N/A structure

N/A

CAS#:99768-60-2

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1H-Purine-2,6-dione,3,7,8,9-tetrahydro-1,3,9-trimethyl-8-thioxo- Structure

1H-Purine-2,6-d...

CAS#:2564-54-7

Literature: Blicke; Schaaf Journal of the American Chemical Society, 1956 , vol. 78, p. 5857,5860

5,6-Diamino-1,3-Dimethyluracil structure

5,6-Diamino-1,3...

CAS#:5440-00-6

~%

1H-Purine-2,6-dione,3,7,8,9-tetrahydro-1,3,9-trimethyl-8-thioxo- Structure

1H-Purine-2,6-d...

CAS#:2564-54-7

Literature: Blicke; Schaaf Journal of the American Chemical Society, 1956 , vol. 78, p. 5857,5860

Precursor 1
CAS#:5440-00-6 5,6-Diamino-1,3...
DownStream 4
CAS#:519-32-4 Isocaffeine CAS#:6299-06-5 1H-Purine-2,6-d... CAS#:6315-62-4 1H-Purine-2,6-d... CAS#:109339-94-8 7-benzyl-1,3,9-...

Isocaffeine,8-mercapto

1,3,9-trimethyl-8-thio-uric acid

8-Mercaptoisocaffeine

1,3,9-Trimethyl-8-thio-harnsaeure

8-Thiol-iso-caffeine

Uric acid,3,9-trimethyl-8-thio

Iso-caffeine

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