Theobromine
- CAS No.
- 83-67-0
- Chemical Name:
- Theobromine
- Synonyms
- 3,7-dimethyl-1H-purine-2,6(3H,7H)-dione;3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione;Theobromin;3,7-DIMETHYLXANTHINE;2,6-DIHYDROXY-3,7-DIMETHYL-PURINE;Thesal;sc15090;SC 15090;NSC 5039;Teobromin
- CBNumber:
- CB7753381
- Molecular Formula:
- C7H8N4O2
- Molecular Weight:
- 180.16
- MOL File:
- 83-67-0.mol
- MSDS File:
- SDS
- Modify Date:
- 2024/5/31 17:33:32
| Melting point | 345-350 °C |
|---|---|
| Boiling point | 312.97°C (rough estimate) |
| Density | 1.50 |
| refractive index | 1.6700 (estimate) |
| FEMA | 3591 | THEOBROMINE |
| Flash point | 290-295°C |
| storage temp. | Inert atmosphere,Room Temperature |
| solubility | H2O: slightly soluble |
| form | solid |
| pka | 7.89(at 18℃) |
| color | white |
| Odor | odorless |
| Water Solubility | slightly soluble, <0.1 g/100 mL at 18 ºC |
| Sublimation | 290-295 ºC |
| Merck | 14,9282 |
| BRN | 16464 |
| InChIKey | YAPQBXQYLJRXSA-UHFFFAOYSA-N |
| LogP | -0.78 |
| CAS DataBase Reference | 83-67-0(CAS DataBase Reference) |
| NIST Chemistry Reference | 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-(83-67-0) |
| IARC | 3 (Vol. 51) 1991 |
| EPA Substance Registry System | Theobromine (83-67-0) |
SAFETY
Risk and Safety Statements
| Symbol(GHS) |   GHS07,GHS08 |
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Signal word | Warning | |||||||||
| Hazard statements | H302-H319-H351 | |||||||||
| Precautionary statements | P201-P202-P264-P301+P312-P305+P351+P338-P308+P313 | |||||||||
| Hazard Codes | Xn,Xi,T,F | |||||||||
| Risk Statements | 22-36/37/38-39/23/24/25-23/24/25-11 | |||||||||
| Safety Statements | 22-24/25-36-26-45-36/37-16-7 | |||||||||
| RIDADR | UN1230 - class 3 - PG 2 - Methanol, solution | |||||||||
| WGK Germany | 1 | |||||||||
| RTECS | XH2275000 | |||||||||
| F | 10-23 | |||||||||
| TSCA | Yes | |||||||||
| HS Code | 29399990 | |||||||||
| NFPA 704 |
|
Theobromine price More Price(12)
| Manufacturer | Product number | Product description | CAS number | Packaging | Price | Updated | Buy |
|---|---|---|---|---|---|---|---|
| Sigma-Aldrich(India) | T4500 | Theobromine ≥98.0% | 83-67-0 | 25G | ₹5033.63 | 2022-06-14 | Buy |
| Sigma-Aldrich(India) | T4500 | Theobromine ≥98.0% | 83-67-0 | 100G | ₹7361 | 2022-06-14 | Buy |
| Sigma-Aldrich(India) | T-016 | Theobromine solution 100?μg/mL (Acetonitrile:Water (50:50) (v/v)), certified reference material, ampule of 1?mL, Cerilliant? | 83-67-0 | 1ML | ₹5160.4 | 2022-06-14 | Buy |
| Sigma-Aldrich(India) | T-013 | Theobromine solution 100?μg/mL in methanol, ampule of 1?mL, certified reference material, Cerilliant? | 83-67-0 | 1ML | ₹4708.2 | 2022-06-14 | Buy |
| Sigma-Aldrich(India) | PHR1837 | Theobromine Pharmaceutical Secondary Standard; Certified Reference Material | 83-67-0 | 100MG | ₹15144.18 | 2022-06-14 | Buy |
Theobromine Chemical Properties,Uses,Production
Description
Theobromine is a methylxanthine alkaloid and derivative of caffeine that has been found in cocoa beans and has diverse biological activities. It is an adenosine A1 receptor antagonist (IC50s = 200-280 μM in radioligand binding assays using rat brain membranes). Theobromine (150 μg/ml) increases AMPK phosphorylation and inhibits adipocyte differentiation, ERK and JNK phosphorylation, and IL-6 and TNF-α production in 3T3-L1 preadipocytes cultured in differentiation medium. It inhibits decreases in renal cortex SIRT1 activity and increases in NADPH oxidase-dependent reactive oxygen species (ROS) production, as well as reduces kidney hypertrophy and albuminuria in a spontaneously hypertensive rat model of streptozotocin-induced diabetes when administered at a dose of 5 mg/kg per day. Theobromine is toxic to dogs with an LD50 value of 250 to 500 mg/kg.
Chemical Properties
A methyl xanthine similar to caffeine. Theobromine has a bitter taste.
Occurrence
Reported found in cocoa bean, cocoa powder, cola nut and tea.
Definition
ChEBI: A dimethylxanthine having the two methyl groups located at positions 3 and 7. It is a purine alkaloid derived from cocoa tree.
General Description
Odorless white crystalline powder. Bitter taste. pH (saturated solution in water): 5.5-7.
Air & Water Reactions
Insoluble in water.
Reactivity Profile
Theobromine may be sensitive to prolonged exposure to light. Theobromine has weakly acidic properties, combining with bases to forms salts. Theobromine also has even weaker basic properties, combining with acids to form salts which are decomposed in aqueous solution. .
Hazard
Toxic by ingestion. Questionable carcinogen.
Fire Hazard
Flash point data for Theobromine are not available; however, Theobromine is probably combustible.
Safety Profile
Poison by ingestion. Moderately toxic by subcutaneous route. An experimental teratogen. Human systemic effects by ingestion: central nervous system and gastrointestinal changes. Experimental reproductive effects. Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx. Used as a diuretic, smooth muscle relaxant, cardiac stimulant, and vasoddator.
Purification Methods
It crystallises from H2O. Its solubility in H2O is 0.06% at 15o and 1.25% at 100o, and it is poorly soluble in organic solvents. It forms salts with heavy metals and is a diuretic, vasodilator and a cardiac stimulant. [Lister Purines Part II, Fused Pyrimidines Brown Ed, Wiley-Interscience pp254-225 1971, ISBN 0-471-38205-1, Beilstein 26 H 457, 26 I 135, 26 II 264, 26 III/IV 2336.]
References
Biltz, Max., Annalen, 423,320 (1921)
Dubosc., Chem. Zentr., IV, 956 (1932)
Gepner, Kreps., Chem. Abstr., 41,96 (1947)
Bohinc, Korber-Smid, J agodic., Farm. Vestn., (Ljubljana), 23, 143 (1972)
Theobromine Preparation Products And Raw materials
Raw materials
Preparation Products
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