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13460-96-3

13460-96-3 structure
13460-96-3 structure

Name 1-(2,3-dihydroxypropyl)-3,7-dimethylpurine-2,6-dione
Synonyms 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
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℃

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
HS Code 2933990090

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13460-96-3 structure

13460-96-3

Literature: Bayer and Co. Patent: DE191106 ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 8, p. 1136

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13460-96-3 structure

13460-96-3

Literature: Roth Archiv der Pharmazie (Weinheim, Germany), 1959 , vol. 292, p. 234,236,237
Precursor  3

DownStream  0

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%