1H-Purine-2,6-dione,1-(2,3-dihydroxypropyl)-3,7-dihydro-3,7-dimethyl-
Names
[ CAS No. ]:
13460-96-3
[ Name ]:
1H-Purine-2,6-dione,1-(2,3-dihydroxypropyl)-3,7-dihydro-3,7-dimethyl-
[Synonym ]:
1-(2,3-dihydroxy-propyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
EINECS 236-660-3
Theocardin
Theocardine
1-Dihydroxypropyltheobromine
1-(2,3-Dihydroxypropyl)-theobromin
1-(2,3-Dihydoxypropyl)-theobromin
1-(2,3-Dihydroxypropyl)theobromine
Isobromin
1-(2,3-Dihydroxy-propyl)-3,7-dimethyl-3,7-dihydro-purin-2,6-dion
1-(2,3-Dihydroxypropyl)-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
Chemical & Physical Properties
[ Density]:
1.57g/cm3
[ Boiling Point ]:
592.3ºC at 760mmHg
[ Molecular Formula ]:
C10H14N4O4
[ Molecular Weight ]:
254.24300
[ Flash Point ]:
312ºC
[ Exact Mass ]:
254.10200
[ PSA ]:
102.28000
[ Vapour Pressure ]:
7.11E-15mmHg at 25°C
[ Index of Refraction ]:
1.688
[ Storage condition ]:
2-8℃
Toxicological Information
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- XH2378700
- CHEMICAL NAME :
- Theobromine, 1-(2,3-dihydroxypropyl)-
- CAS REGISTRY NUMBER :
- 13460-96-3
- BEILSTEIN REFERENCE NO. :
- 0284032
- LAST UPDATED :
- 199706
- DATA ITEMS CITED :
- 2
- MOLECULAR FORMULA :
- C10-H14-N4-O4
- MOLECULAR WEIGHT :
- 254.28
- WISWESSER LINE NOTATION :
- T56 BN DN FNVNVJ B1 F1 H1YQ1Q
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 3370 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 6,457,1956
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1920 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- APPHAX Acta Poloniae Pharmaceutica. For English translation, see APPFAR. (Ars Polona, POB 1001, 00-680 Warsaw 1, Poland) V.1- 1937- Volume(issue)/page/year: 18,335,1961
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%