ChemicalBook >> CAS DataBase List >>Theobromine

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
MDL Number:
MFCD00022830
MOL File:
83-67-0.mol
MSDS File:
SDS
Last updated:2024-03-14 20:53:47

Theobromine Properties

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)
Substances Added to Food (formerly EAFUS) THEOBROMINE
EWG's Food Scores 1
NCI Dictionary of Cancer Terms theobromine
FDA UNII OBD445WZ5P
ATC code C03BD01,R03DA07,R03DA57
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)  GHS hazard pictogramsGHS hazard pictograms
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
10-23
TSCA  Yes
HS Code  29399990
NFPA 704
1
2 0

Theobromine price More Price(53)

Manufacturer Product number Product description CAS number Packaging Price Updated Buy
Sigma-Aldrich PHR1837 Theobromine Pharmaceutical Secondary Standard; Certified Reference Material 83-67-0 100mg $173 2024-03-01 Buy
Sigma-Aldrich PHL89808 Theobromine phyproof? Reference Substance 83-67-0 100MG $262 2024-03-01 Buy
Sigma-Aldrich 42993 Theobromine analytical standard 83-67-0 100mg $82.2 2024-03-01 Buy
Sigma-Aldrich 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 $43.1 2022-05-15 Buy
Sigma-Aldrich T-013 Theobromine solution 100?μg/mL in methanol, ampule of 1?mL, certified reference material, Cerilliant? 83-67-0 1mL $46.1 2022-05-15 Buy
Product number Packaging Price Buy
PHR1837 100mg $173 Buy
PHL89808 100MG $262 Buy
42993 100mg $82.2 Buy
T-016 1ML $43.1 Buy
T-013 1mL $46.1 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.

Description

A purine alkaloid which is present in a number of plants, particularly Theobroma coco and kola nuts. The alkaloid sublimes at 290°C and may be purified by this method when it forms colourless, rhombic microcrystals. It is soluble in 1600 parts of H20 at 17°C, insoluble in cold Et20 or ligroin. It is a weak base and the salts are decomposed by H20. The perchlorate forms colourless crystals of the monohydrate which decompose at 271-3°C; the mercurinitrate is also crystalline and has a melting point above 300°C. The mercury salt is obtained as colourless crystals which darken at 29S-300°C and melt at 310°C. One imino group is present yielding alkyl derivative, e.g. the N-methyl compound identical with Caffeine (q.v.); the N~ethyl derivative, m.p. 164-SoC, forming an aurichloride, m.p. 226°C; N-propyl, m.p. 136°C giving an aurichloride, m.p. 9SoC; N-butyl, m.p. 119°C and the N-iso butyl, m.p. 129-130oC also giving an aurichloride,m.p. 97°C. The alkaloid also furnishes a methochloride as colourless rods, m.p. 320-340°C (dec.) which is very soluble in H20 and the methoaurichloride, m.p. 265°C (dec.).
Like Caffeine (q.v.) and Theophylline (q.v.), the alkaloid and its salts are mild stimulants and also possess a diuretic action.

Chemical Properties

white to light yellow crystal powder

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.

Uses

A metabolite of Caffeine.

Uses

diuretic, bronchodilator, cardiotonic

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.

Flammability and Explosibility

Non flammable

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)

Global( 509)Suppliers
Supplier Tel Email Country ProdList Advantage
Hebei Yanxi Chemical Co., Ltd.
+8617531190177 peter@yan-xi.com China 5960 58
Hebei Duling International Trade Co. LTD
+8618032673083 sales05@hbduling.cn China 15760 58
Guangzhou Tengyue Chemical Co., Ltd.
+86-86-18148706580 +8618826483838 evan@tyvovo.com China 143 58
Zibo Hangyu Biotechnology Development Co., Ltd
+86-15965530500 +86-15965530500 nickzhang@hangyubiotech.com China 11001 58
Wuhan Xinhao Biotechnology Co., Ltd
+86-18120578002 +86-18120578002 xinhao-6@xinhaoshengwu.com China 340 58
Shanghai Affida new material science and technology center
+86-15081010295 +86-15081010295 jan@oudaxin.com China 332 58
Capot Chemical Co.,Ltd.
571-85586718 +8613336195806 sales@capotchem.com China 29797 60
Nanjing ChemLin Chemical Industry Co., Ltd.
025-83697070 product@chemlin.com.cn CHINA 3012 60
Nanjing Finetech Chemical Co., Ltd.
025-85710122 17714198479 sales@fine-chemtech.com CHINA 885 55
career henan chemical co
+86-0371-86658258 sales@coreychem.com China 29919 58

View Lastest Price from Theobromine manufacturers

Image Update time Product Price Min. Order Purity Supply Ability Manufacturer
Theobromine pictures 2024-03-15 Theobromine
83-67-0
US $0.00-0.00 / kg 1kg 99 20tons Shanghai Affida new material science and technology center
Theobromine pictures 2024-03-11 Theobromine
83-67-0
US $0.00-0.00 / kg 1kg 99% 100ton Wuhan Xinhao Biotechnology Co., Ltd
High Purity Theobromine manufacturer CAS NO.83-67-0 pictures 2024-01-08 High Purity Theobromine manufacturer CAS NO.83-67-0
83-67-0
US $1.00 / G 100G 99.9% 50000 tons Wuhan Boyuan Import & Export Co., LTD
  • Theobromine pictures
  • Theobromine
    83-67-0
  • US $0.00-0.00 / kg
  • 99
  • Shanghai Affida new material science and technology center
  • Theobromine pictures
  • Theobromine
    83-67-0
  • US $0.00-0.00 / kg
  • 99%
  • Wuhan Xinhao Biotechnology Co., Ltd
3,7-dihydro-3,7-dimethyl-1h-purine-6-dione 3,7-dimethyl-xanthin 6-dione,3,7-dihydro-3,7-dimethyl-1H-Purine-2 Diurobromine Santheose SC 15090 sc15090 Teobromin Theosalvose Theostene Thesal Theobromine solution Cocoa Extract/Theobromine 3,7-dihydro-3,7-dimethyl-1h-purine-2,6-dione Theobromide THEOBROMINE CRYSTALLINE 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl- 3,7-dimethylpurine-2,6-dione THEOBROMINE(SH) THEOBROMINE[2,6-DIHYDROXY-3,7-DIMETHYL-PURINE] 3,7-DIMETHYLXANTHINE NF NSC 5039 Thesodate Xanthine, 3,7-dimethyl- LABOTEST-BB LT00000138 FEMA 3591 AKOS 91967 3,7-Dimethylxanthine-[13C4,15N3] (Theobromine) TheobroMine, EP TheobroMine (3,7-DiMethylxanthine) 2,6-Dihydroxy-3,7-dimethylpurine, 3,7-Dimethylxanthine THEOBROMINE,100/MLINMETHANOL Theobromine,99% Theobromine Theobromine,2,6-Dihydroxy-3,7-dimethylpurine, 3,7-Dimethylxanthine Methanol(Test:Theobromine,100 ug/mL) Theophylline-ethylenediamine EP Impurity G Caffeine Impurity D Theophylline-ethylenediamine Impurity 7(Theophylline-ethylenediamine EP Impurity G) Theobromine Solution, 100ppm Theobromine, 98%, bronchodilator and vasodilator High Purity Theobromine manufacturer CAS NO.83-67-0 Caffeine Impurity 4(Caffeine EP Impurity D) Pentoxifylline Impurity 1(Pentoxifylline EP Impurity A) Theobromine CRS Theobromine (Theophylline-ethylenediamine EP Impurity G, Caffeine EP Impurity D) Theobromine USP/EP/BP 3,7-dihydro-3 3,7-Dihydro-3,7-Dimethyl-lH-purine-2,6-Dione or Theobromine Pentoxifylline EP Impurity A (Theobromine) Theobromine cacao extract Theobromin 2,6-DIHYDROXY-3,7-DIMETHYL-PURINE 3,7-dimethyl-1H-purine-2,6(3H,7H)-dione 3,7-DIMETHYLXANTHINE 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione g . 3,7-d i me th yl-3,7-d i h yd ro-1h -puri ne -2,6-d i one (th e ob romi ne ). 13C,2H3]-Theobromine