Theophylline, 8-nonylthio-6-thio-

Modify Date: 2025-10-07 22:46:49

Theophylline, 8-nonylthio-6-thio- Structure
Theophylline, 8-nonylthio-6-thio- structure
Common Name Theophylline, 8-nonylthio-6-thio-
CAS Number 4791-41-7 Molecular Weight 354.53400
Density 1.24g/cm3 Boiling Point 526.1ºC at 760 mmHg
Molecular Formula C16H26N4OS2 Melting Point N/A
MSDS N/A Flash Point 272ºC

 Names

Name 1,3-dimethyl-8-nonylsulfanyl-6-sulfanylidene-7H-purin-2-one
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.24g/cm3
Boiling Point 526.1ºC at 760 mmHg
Molecular Formula C16H26N4OS2
Molecular Weight 354.53400
Flash Point 272ºC
Exact Mass 354.15500
PSA 113.00000
LogP 4.17230
Index of Refraction 1.616
InChIKey SXFSVWKNNBMDFO-UHFFFAOYSA-N
SMILES CCCCCCCCCSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH6350000
CHEMICAL NAME :
Theophylline, 8-nonylthio-6-thio-
CAS REGISTRY NUMBER :
4791-41-7
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C16-H26-N4-O-S2
MOLECULAR WEIGHT :
354.58
WISWESSER LINE NOTATION :
T56 BM DN FNVNYJ CS9 F1 H1 IUS

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 :
56 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#04430

 Synonyms

Uric acid,1,3-dimethyl-8-nonylthio-6-thio
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