1-Propyl theobromine

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Names

[ CAS No. ]:
63906-63-8

[ Name ]:
1-Propyl theobromine

[Synonym ]:
Theobromine,n-propyl derivative
1-n-Propyl-3,7-dimethylxanthine
3,7-dimethyl-1-propyl-3,7-dihydro-1h-purine-2,6-dione
1-Propyl theobromine
Theobromine,1-propyl

Chemical & Physical Properties

[ Density]:
1.34g/cm3

[ Boiling Point ]:
427ºC at 760mmHg

[ Molecular Formula ]:
C10H14N4O2

[ Molecular Weight ]:
222.24400

[ Flash Point ]:
212ºC

[ Exact Mass ]:
222.11200

[ PSA ]:
61.82000

[ Index of Refraction ]:
1.638

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH2480000
CHEMICAL NAME :
Theobromine, 1-propyl-
CAS REGISTRY NUMBER :
63906-63-8
BEILSTEIN REFERENCE NO. :
0023217
LAST UPDATED :
199612
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C10-H14-N4-O2
MOLECULAR WEIGHT :
222.28
WISWESSER LINE NOTATION :
T56 BN DN FNVNVJ B1 F1 H3

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human
DOSE/DURATION :
26 mg/kg
TOXIC EFFECTS :
Behavioral - changes in motor activity (specific assay) Gastrointestinal - nausea or vomiting Skin and Appendages - sweating
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
126 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold

MUTATION DATA

TYPE OF TEST :
DNA inhibition
TEST SYSTEM :
Human Cells - not otherwise specified
DOSE/DURATION :
4 mmol/L
REFERENCE :
BIOJAU Biophysical Journal. (Rockefeller Univ. Press, 1230 York Ave., New York, NY 10021) V.1- 1960- Volume(issue)/page/year: 35,665,1981

Safety Information

[ HS Code ]:
2933990090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • 1-Allyltheobromine
  • Theobromine
  • 1-Bromopropane
  • 1-Iodopropane
  • 3,7-dimethyl-2-propoxy-3,7-dihydro-purin-6-one

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%

Related Compounds

  • 1-Propyl-1-nonenylbenzene
  • 1-Propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea
  • (1-propyl-3,5,8-trioxabicyclo[2.2.2]octan-4-yl)methanol
  • 1-PROPYL-3-PYRROLIDINEMETHANOL
  • 1-PROPYL-PIPERAZINE MONOHYDROBROMIDE
  • 1-propyl-4-(3,4,5-trifluorophenyl)bicyclo[2.2.2]octane