1H-Purine-2,6-dione, 8-hexyl-3,7-dihydro-1,3-dimethyl- (9CI)

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Names

[ CAS No. ]:
5429-37-8

[ Name ]:
1H-Purine-2,6-dione, 8-hexyl-3,7-dihydro-1,3-dimethyl- (9CI)

[Synonym ]:
8-Hexyltheophylline
Theophylline,8-hexyl
8-n-Hexyl-theophyllin
8-hexyl-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
Xanthine,1,3-dimethyl-8-hexyl
8-hexyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione

Chemical & Physical Properties

[ Density]:
1.191g/cm3

[ Boiling Point ]:
482.2ºC at 760 mmHg

[ Molecular Formula ]:
C13H20N4O2

[ Molecular Weight ]:
264.32300

[ Flash Point ]:
245.4ºC

[ Exact Mass ]:
264.15900

[ PSA ]:
72.68000

[ LogP ]:
1.08310

[ Index of Refraction ]:
1.555

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH5700000
CHEMICAL NAME :
Theophylline, 8-hexyl-
CAS REGISTRY NUMBER :
5429-37-8
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C13-H20-N4-O2
MOLECULAR WEIGHT :
264.37
WISWESSER LINE NOTATION :
T56 BM DN FNVNVJ C6 F1 H1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 14,1202,1971

Safety Information

[ HS Code ]:
2933990090

Customs

[ HS Code ]: 2933990090

[ Summary ]:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Related Compounds

  • 4-[(2-fluorophenyl)methyl]-2-[4-(propan-2-yl)phenyl]-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-1,1,3-trione
  • 2-((4-benzyl-1,1-dioxido-4H-benzo[e][1,2,4]thiadiazin-3-yl)thio)-N-(2-chlorophenyl)acetamide
  • ethyl 4-({[(4-benzyl-1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)thio]acetyl}amino)benzoate
  • 2-((4-benzyl-1,1-dioxido-4H-benzo[e][1,2,4]thiadiazin-3-yl)thio)-N-ethyl-N-(m-tolyl)acetamide
  • 2-((4-benzyl-1,1-dioxido-4H-benzo[e][1,2,4]thiadiazin-3-yl)thio)-1-(4-(2-methoxyphenyl)piperazin-1-yl)ethanone
  • 2-((4-benzyl-1,1-dioxido-4H-benzo[e][1,2,4]thiadiazin-3-yl)thio)-N-(3-chlorophenyl)acetamide
  • 2-((4-benzyl-1,1-dioxido-4H-benzo[e][1,2,4]thiadiazin-3-yl)thio)-N-(5-chloro-2-methoxyphenyl)acetamide
  • 2-((4-benzyl-1,1-dioxido-4H-benzo[e][1,2,4]thiadiazin-3-yl)thio)-N-(2-fluorophenyl)acetamide
  • 2-[(4-benzyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
  • 2-((4-benzyl-1,1-dioxido-4H-benzo[e][1,2,4]thiadiazin-3-yl)thio)-N-(3-fluoro-4-methylphenyl)acetamide
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