1-Propyl theobromine

Modify Date: 2024-01-10 16:27:25

1-Propyl theobromine Structure
1-Propyl theobromine structure
 Common Name 1-Propyl theobromine
CAS Number 63906-63-8 Molecular Weight 222.24400
Density 1.34g/cm3 Boiling Point 427ºC at 760mmHg
Molecular Formula C10H14N4O2 Melting Point N/A
MSDS N/A Flash Point 212ºC

 Names

Name 3,7-dimethyl-1-propylpurine-2,6-dione
Synonym More Synonyms

 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

1-Allyltheobromine structure

1-Allyltheobromine

CAS#:2530-99-6

~85%

1-Propyl theobromine Structure

1-Propyl theobromine

CAS#:63906-63-8

Literature: Daly, J. W.; Padgett, W. L.; Shamim, M. T. Journal of Medicinal Chemistry, 1986 , vol. 29, # 7 p. 1305 - 1308
Theobromine structure

Theobromine

CAS#:83-67-0

~93%

1-Propyl theobromine Structure

1-Propyl theobromine

CAS#:63906-63-8

Literature: Larsen, Aaron T.; May, Erin M.; Auclair, Karine Journal of the American Chemical Society, 2011 , vol. 133, # 20 p. 7853 - 7858
Theobromine structure

Theobromine

CAS#:83-67-0

1-Bromopropane structure

1-Bromopropane

CAS#:106-94-5

~%

1-Propyl theobromine Structure

1-Propyl theobromine

CAS#:63906-63-8

Literature: Madyastha; Sridhar Journal of the Chemical Society - Perkin Transactions 1, 1999 , # 6 p. 677 - 680
Theobromine structure

Theobromine

CAS#:83-67-0

1-Iodopropane structure

1-Iodopropane

CAS#:107-08-4

~%

1-Propyl theobromine Structure

1-Propyl theobromine

CAS#:63906-63-8

Literature: van der Slooten Archiv der Pharmazie (Weinheim, Germany), 1897 , vol. 235, p. 471 Recueil des Travaux Chimiques des Pays-Bas, 1896 , vol. 15, p. 188 Chem. Zentralbl., 1897 , vol. 68, # I p. 284
3,7-dimethyl-2-propoxy-3,7-dihydro-purin-6-one structure

3,7-dimethyl-2-...

CAS#:19143-61-4

~%

1-Propyl theobromine Structure

1-Propyl theobromine

CAS#:63906-63-8

Literature: Kowalska, Alicja; Maslankiewicz, Andrzej; Syrek, Barbara; Cieplinski, Piotr Monatshefte fuer Chemie, 1985 , vol. 116, p. 341 - 352
1-Iodopropane structure

1-Iodopropane

CAS#:107-08-4

~%

1-Propyl theobromine Structure

1-Propyl theobromine

CAS#:63906-63-8

Literature: Biltz; Max Justus Liebigs Annalen der Chemie, 1921 , vol. 423, p. 320 Full Text Show Details Biilmann; ter Braak Recueil des Travaux Chimiques des Pays-Bas, 1929 , vol. 48, p. 919,920

 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%

 Synonyms

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
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