Encyclopedia

protheobromine

CAS：50-39-5
MW:238.24316
MF：C10H14N4O3

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Names and ldentifier
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Computational chemical data

1. Names and Identifiers

1.1 Name: protheobromine

1.2 Synonyms: 1-(2-Hydroxypropyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; 1-(2-hydroxypropyl)-3,7-dimethyl-purine-2,6-dione; 1-(2-Hydroxypropyl)-3,7-dimethylxanthine; 1-(2-hydroxypropyl)-3,7-dimethyl-xanthine; 1-(2-Hydroxypropyl)theobromine; 1-(β-Hydroxypropyl)theobromine; 1H-Purine-2,6-dione, 3,7-dihydro-1-(2-hydroxypropyl)-3,7-dimethyl-; 3,7-Dihydro-1-(2-hydroxypropyl)-3,7-dimethyl-1H-purine-2,6-dione; Bonicor; Cordabromin; Cordaleromin; Corodil; Pantobromina; Pro-Cor; Protheobromin; Tebe; Theobromine, 1-(2-hydroxypropyl)-; Vascopil;

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1.3 CAS No.: 50-39-5

1.4 CID: 66120

1.5 EINECS: 200-034-8

1.6 Molecular Formula: C10H14N4O3

1.7 Inchi: InChI=1S/C10H14N4O3/c1-6(15)4-14-9(16)7-8(11-5-12(7)2)13(3)10(14)17/h5-6,15H,4H2,1-3H3

1.8 InChkey: MXRGZXBFSKSZPH-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(CN1C(=O)C2=C(N=CN2C)N(C1=O)C)O

1.10 Isomers Smiles: CC(CN1C(=O)C2=C(N=CN2C)N(C1=O)C)O

2. Use and Manufacturing

2.1 Description: Protheobromine is an oxopurine.|Protheobromine is a derivative of the xanthine alkaloid theobromine with diuretic and vasodilating activity. Like other methylated xanthines, protheobromine causes diuresis, and acts as a stimulant and vasodilator.

3. Safety and Handling

3.1 Safety: Moderately toxic by intraperitoneal and subcutaneous routes. Used as a diuretic agent. When heated to decomposition it emits toxic fumes of NOx. See also THEOBROMINE.

3.2 Toxicity: LD50 s.c. in mice: 580 mg/kg (Taugner)

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	H400 Very toxic to aquatic life
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Synthesis Route

50-39-5Total: 5 Synthesis Route

83-67-0 177 Suppliers

50-39-5 2 Suppliers

2530-99-6 2 Suppliers

50-39-5 2 Suppliers

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7. Precursor and Product

precursor:

10244-22-1

83-67-0

2530-99-6

75-56-9

108-32-7

8. Computed Properties

Molecular Weight：238.24316g/mol
Molecular Formula：C₁₀H₁₄N₄O₃
Compound Is Canonicalized：True
XLogP3-AA：238.10659032
Monoisotopic Mass：238.10659032
Complexity：348
Rotatable Bond Count：2
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：78.7
Heavy Atom Count：：17
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：1
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccBzsAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAACAAACBzhlgYHsBcMEgCoAQdxdACAgC0XEKABUAGoVECCWAhASCAUAIgIByLQAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==