8-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione

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Names

[ CAS No. ]:
1784-67-4

[ Name ]:
8-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione

[Synonym ]:
8,8'-Dimethylene-bis-theophylline
1,2-bis(theophyllin-8-yl)ethane
8,8'-Ethylenebistheophylline
1,3,1',3'-tetramethyl-3,7(9),3',7'(9')-tetrahydro-8,8'-ethane-1,2-diyl-bis-purine-2,6-dione
8,8'-ethane-1,2-diylbis(1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione)
Theophylline,8,8'-ethylenebis

Chemical & Physical Properties

[ Density]:
1.546g/cm3

[ Boiling Point ]:
799.6ºC at 760 mmHg

[ Molecular Formula ]:
C16H18N8O4

[ Molecular Weight ]:
386.36500

[ Flash Point ]:
437.4ºC

[ Exact Mass ]:
386.14500

[ PSA ]:
145.36000

[ Vapour Pressure ]:
1.41E-25mmHg at 25°C

[ Index of Refraction ]:
1.676

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH5210000
CHEMICAL NAME :
Theophylline, 8,8'-ethylenebis-
CAS REGISTRY NUMBER :
1784-67-4
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C16-H18-N8-O4
MOLECULAR WEIGHT :
386.42
WISWESSER LINE NOTATION :
T56 BM DN FNVNVJ F1 H1 C2- CT56 BM DN FNVNVJ 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 :
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#04374

Safety Information

[ HS Code ]:
2933990090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • ethyl 3-((5-((4-methoxyphenyl)diazenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino)acrylate
  • ethyl 3-((5-((3,4-dimethoxyphenyl)diazenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino)acrylate
  • 6-amino-5-((3,4-dimethoxyphenyl)diazenyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
  • 6-amino-5-((4-methoxyphenyl)diazenyl)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

DownStream

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%