1H-Purine-2,6-dione, 3,7-dihydro-1,3, 7-trimethyl-8-[ (3-methylbutyl)thio]-

Modify Date: 2024-01-04 23:15:21

1H-Purine-2,6-dione, 3,7-dihydro-1,3, 7-trimethyl-8-[ (3-methylbutyl)thio]- structure	Common Name	1H-Purine-2,6-dione, 3,7-dihydro-1,3, 7-trimethyl-8-[ (3-methylbutyl)thio]-
	CAS Number	73747-35-0	Molecular Weight	296.38900
	Density	1.3g/cm3	Boiling Point	467.2ºC at 760 mmHg
	Molecular Formula	C₁₃H₂₀N₄O₂S	Melting Point	N/A
	MSDS	N/A	Flash Point	236.3ºC

Name	1,3,7-trimethyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
Synonym	More Synonyms

Density	1.3g/cm3
Boiling Point	467.2ºC at 760 mmHg
Molecular Formula	C₁₃H₂₀N₄O₂S
Molecular Weight	296.38900
Flash Point	236.3ºC
Exact Mass	296.13100
PSA	87.12000
LogP	1.10890
Index of Refraction	1.631

CHEMICAL IDENTIFICATION

RTECS NUMBER :: EV6570000

CHEMICAL NAME :: Caffeine, 8-(isopentylthio)-

CAS REGISTRY NUMBER :: 73747-35-0

LAST UPDATED :: 197901

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C13-H20-N4-O2-S

MOLECULAR WEIGHT :: 296.43

WISWESSER LINE NOTATION :: T56 BN DN FNVNVJ B1 CS2Y1&1 F1 H1

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 :: 32 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#02443

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

CAS#:4921-49-7

ISOAMYLTHIOL

CAS#:541-31-1

~36%

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

CAS#:73747-35-0

Literature: Booysen, Hermanus P.; Moraal, Christina; Terre'Blanche, Gisella; Petzer, Anel; Bergh, Jacobus J.; Petzer, Jacobus P. Bioorganic and Medicinal Chemistry, 2011 , vol. 19, # 24 p. 7507 - 7518

Precursor 2
CAS#:4921-49-7 1H-Purine-2,6-d... CAS#:541-31-1 ISOAMYLTHIOL
DownStream 0

8-(Isopentylthio)caffeine

8-[(3-methylbutyl)sulfanyl]caffeine

CAFFEINE,8-(ISOPENTYLTHIO)

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1H-Purine-2,6-dione, 3,7-dihydro-1,3, 7-trimethyl-8-[ (3-methylbutyl)thio]-

Names

Chemical & Physical Properties

Toxicological Information

CHEMICAL IDENTIFICATION

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

Synthetic Route

Precursor & DownStream

Synonyms