1-Propyl theobromine

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

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

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

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

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

HS Code	2933990090

1-Allyltheobromine

CAS#:2530-99-6

~85%

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

CAS#:83-67-0

~93%

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

CAS#:83-67-0

1-Bromopropane

CAS#:106-94-5

1-Propyl theobromine

CAS#:63906-63-8

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

Theobromine

CAS#:83-67-0

1-Iodopropane

CAS#:107-08-4

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-...

CAS#:19143-61-4

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

CAS#:107-08-4

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

Precursor 5
CAS#:2530-99-6 1-Allyltheobromine CAS#:83-67-0 Theobromine CAS#:106-94-5 1-Bromopropane CAS#:107-08-4 1-Iodopropane
CAS#:19143-61-4 3,7-dimethyl-2-...
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%

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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1-Propyl theobromine

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Chemical & Physical Properties

Toxicological Information

CHEMICAL IDENTIFICATION

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

MUTATION DATA

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Synthetic Route

Precursor & DownStream

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The content on this webpage is sourced from various professional data sources. If you have any questions or concerns regarding the content, please feel free to contact service1@chemsrc.com.