Shanghai Nianxing Industrial Co., Ltd
China
Product Name: Palmitic acid
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Dayang Chem (Hangzhou) Co., Ltd.
China
Product Name: 1H-Purine-2,6-dione,3,7,8,9-tetrahydro-1,3,9-trimethyl-8-thioxo-
Price: $Inquiry/100g $Inquiry/1kg $Inquiry/100kg $Inquiry/1000kg
Purity: 98.0%
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2564-54-7

2564-54-7 structure

2564-54-7 structure

Name: 1H-Purine-2,6-dione,3,7,8,9-tetrahydro-1,3,9-trimethyl-8-thioxo-
Chemical Name: 1,3,9-trimethyl-8-sulfanylidene-7H-purine-2,6-dione
CAS Number: 2564-54-7
Molecular Formula: C₈H₁₀N₄O₂S
Molecular Weight: 226.25600
Create Date: 2016-12-16 15:13:35
Modify Date: 2025-10-17 11:25:45

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

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

99768-60-2 structure

99768-60-2

~%

2564-54-7 structure

2564-54-7

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

5440-00-6 structure

5440-00-6

~%

2564-54-7 structure

2564-54-7

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

Precursor 1
5440-00-6
DownStream 4
519-32-4 6299-06-5 6315-62-4 109339-94-8

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