1-Propyl theobromine
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
Precursor & DownStream
Precursor
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%