ChemicalBook > CAS DataBase List > Theobromine

Theobromine

Product Name
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
Formula Weight
180.16
MOL File
83-67-0.mol
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Theobromine Property

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)
IARC
3 (Vol. 51) 1991
NIST Chemistry Reference
1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-(83-67-0)
EPA Substance Registry System
Theobromine (83-67-0)
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Safety

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
Hazardous Substances Data
83-67-0(Hazardous Substances Data)
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Hazard and Precautionary Statements (GHS)

Symbol(GHS)
Signal word
Warning
Hazard statements

H302Harmful if swallowed

H319Causes serious eye irritation

H351Suspected of causing cancer

Precautionary statements

P201Obtain special instructions before use.

P202Do not handle until all safety precautions have been read and understood.

P264Wash hands thoroughly after handling.

P264Wash skin thouroughly after handling.

P301+P312IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

P308+P313IF exposed or concerned: Get medical advice/attention.

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N-Bromosuccinimide Price

Sigma-Aldrich
Product number
PHR1837
Product name
Theobromine
Purity
Pharmaceutical Secondary Standard; Certified Reference Material
Packaging
100mg
Price
$173
Updated
2024/03/01
Sigma-Aldrich
Product number
PHL89808
Product name
Theobromine
Purity
phyproof? Reference Substance
Packaging
100MG
Price
$262
Updated
2024/03/01
Sigma-Aldrich
Product number
42993
Product name
Theobromine
Purity
analytical standard
Packaging
100mg
Price
$82.2
Updated
2024/03/01
Sigma-Aldrich
Product number
T-016
Product name
Theobromine solution
Purity
100?μg/mL (Acetonitrile:Water (50:50) (v/v)), certified reference material, ampule of 1?mL, Cerilliant?
Packaging
1ML
Price
$43.1
Updated
2022/05/15
Sigma-Aldrich
Product number
T-013
Product name
Theobromine solution
Purity
100?μg/mL in methanol, ampule of 1?mL, certified reference material, Cerilliant?
Packaging
1mL
Price
$46.1
Updated
2022/05/15
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Theobromine Chemical Properties,Usage,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

A methyl xanthine similar to caffeine. Theobromine has a bitter taste.

Chemical Properties

white to light yellow crystal powder

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)

Theobromine Preparation Products And Raw materials

Raw materials

Xanthine Methylurea oxazine Ethyl cyanoacetate Dimethyl sulfate

Preparation Products

Caffeine CHEMBRDG-BB 4023079 Pentoxifylline
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Theobromine Suppliers

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View Lastest Price from Theobromine manufacturers

Hengshui Haoye Co.,Ltd.
Product
Theobromine 83-67-0
Price
US $0.00/Kg/Bag
Min. Order
500KG
Purity
99%
Supply Ability
10 tons
Release date
2021-07-13
Hebei Yanxi Chemical Co., Ltd.
Product
Theobromine 83-67-0
Price
US $0.00/kg
Min. Order
1kg
Purity
99
Supply Ability
20tons
Release date
2023-10-20
Zibo Hangyu Biotechnology Development Co., Ltd
Product
Theobromine 83-67-0
Price
US $55.00-550.00/kg
Min. Order
10kg
Purity
0.99
Supply Ability
20tons
Release date
2023-11-06

83-67-0, TheobromineRelated Search:

Dimethyl ether Dimethyl sulfoxide Dimethyl sebacate Acetone oxime Dihydromyrcenol Xanthine beta-Tetralone N,N-Dimethylformamide (-)-SPARTEINE Epiandrosterone acetate Tetrahydro-4H-pyran-4-one Purine Dimethyl fumarate Dehydroepiandrosterone Dimethyl phthalate Dimethyl carbonate ETHANE Pentoxifylline

  • 3,7-dihydro-3,7-dimethyl-1h-purine-6-dione
  • 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-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
  • 3,7-DIMETHYLXANTHINE
  • Theobromide
  • THEOBROMINE CRYSTALLINE
  • 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
  • 3,7-dimethylpurine-2,6-dione
  • THEOBROMINE(SH)
  • Theobromin
  • THEOBROMINE[2,6-DIHYDROXY-3,7-DIMETHYL-PURINE]
  • 3,7-DIMETHYLXANTHINE NF
  • NSC 5039
  • Theophylline-ethylenediamine EP Impurity G
  • Caffeine Impurity D
  • Theophylline-ethylenediamine Impurity 7（Theophylline-ethylenediamine EP Impurity G）
  • Thesodate
  • Xanthine, 3,7-dimethyl-
  • LABOTEST-BB LT00000138
  • FEMA 3591
  • 2,6-DIHYDROXY-3,7-DIMETHYL-PURINE
  • AKOS 91967
  • 3,7-Dimethylxanthine-[13C4,15N3] (Theobromine)
  • TheobroMine, EP
  • TheobroMine (3,7-DiMethylxanthine)
  • 2,6-Dihydroxy-3,7-dimethylpurine, 3,7-Dimethylxanthine
  • 3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
  • THEOBROMINE,100/MLINMETHANOL
  • Theobromine,99%
  • Theobromine
  • Theobromine,2,6-Dihydroxy-3,7-dimethylpurine, 3,7-Dimethylxanthine
  • Methanol（Test:Theobromine,100 ug/mL）
  • 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
  • Pentoxifylline EP Impurity A (Theobromine)
  • 3,7-Dihydro-3,7-Dimethyl-lH-purine-2,6-Dione or Theobromine
  • Theobromine cacao extract
  • 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 ).
  • Theobromine (8CI)