CAS No.83-67-0,Theobromine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	83-67-0
Name:	Theobromine
Article Data:	57

Formula:	C₇H₈N₄O₂
Molecular Weight:	180.166
Synonyms:	Theobromine(8CI);3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione;3,7-Dimethylxanthine;Diurobromine;NSC 5039;SC 15090;Santheose;Teobromin;Theosalvose;Theostene;Thesal;
EINECS:	201-494-2
Density:	1.608 g/cm³
Melting Point:	345-350 °C
Boiling Point:	Sublimes 290-295oC
Flash Point:	290-295°C
Solubility:	slightly soluble in water
Appearance:	white to light yellow crystal powder
Hazard Symbols:	Xn, Xi
Risk Codes:	22-36/37/38
Safety:	22-24/25-36-26
PSA:	72.68000
LogP:	-1.03970

Synthetic route

: 81281-47-2
1-amino-3,7-dimethylxanthine

: 83-67-0
theobromine /

Conditions

Conditions	Yield
With sodium nitrite In acetic acid	96%

: 1076-22-8
3-methylxanthine

: 77-78-1
dimethyl sulfate

: 83-67-0
theobromine /

Conditions

Conditions	Yield
Stage #1: 3-methylxanthine; dimethyl sulfate With sodium hydrogencarbonate In water; acetone at 55 - 60℃; for 4h; Stage #2: With hydrogenchloride In water at 80℃; pH=5 - 6; Product distribution / selectivity;	87%

: 3-methylxanthine disodium salt

: 77-78-1
dimethyl sulfate

: 83-67-0
theobromine /

Conditions

Conditions	Yield
Stage #1: 3-methylxanthine disodium salt; dimethyl sulfate With sodium carbonate In acetone at 55 - 57℃; for 4h; Stage #2: With hydrogenchloride In water at 30℃; pH=6; Product distribution / selectivity;	84.9%

: 3,7,9-trimethylxanthinium hydrogensulfate

: 83-67-0
theobromine /

Conditions

Conditions	Yield
at 260℃; for 1h;	66%

: 1076-22-8
3-methylxanthine

: 74-88-4
methyl iodide

A: 83-67-0
theobromine /

B: 86180-33-8
1,7,9-trimethylxanthinium iodide

Conditions

Conditions	Yield
at 110℃; for 1.5h; closed Kjeldahl flask;	A 61% B 28%

...Expand

: 94453-49-3
5-amino-3-methyl-3H-imidazole-4-carboxylic acid methylamide; hydrochloride

: 57-13-6
urea

: 83-67-0
theobromine /

Conditions

Conditions	Yield
In melt 1) 140 deg C, 30 min 2) 170-175 deg C, 2h;	55%

: 3,7,9-trimethylxanthinium perchlorate

: 83-67-0
theobromine /

Conditions

Conditions	Yield
In pyridine at 115℃; for 3h;	53%

: 58-08-2
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

A: 58-55-9
theophylline

B: 83-67-0
theobromine /

Conditions

Conditions	Yield
With sodium thiophenolate at 250℃; for 1.5h;	A 37% B 21%

: 58-08-2
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

A: 58-55-9
theophylline

B: 83-67-0
theobromine /

C: 611-59-6
paraxanthine

Conditions

Conditions	Yield
With hepatic cytochrome P450 Enzymatic reaction;	A 7% B 12% C n/a

...Expand

: 58-55-9
theophylline

: 83-67-0
theobromine /

Conditions

Conditions	Yield
With sodium thiophenolate at 280℃; for 1.5h;	10%

Raw Materials

69-89-6

Downstream Products

552-62-5

58-08-2

14114-46-6

2757-83-7

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Specification

The Theobromine, also known as xantheose, is an organic compound with the formula C₇H₈N₄O₂. It belongs to the product categories of Heterocyclic Compounds; Alkaloids; Alkaloids (Others); Biochemistry; Heterocycles; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. Its EINECS registry number is 201-494-2. With the CAS registry number 83-67-0, its IUPAC name is 3,7-dimethylpurine-2,6-dione. What's more, this chemical is a white to light yellow crystal which can be used as a metabolite of caffeine.

Physical properties of Theobromine: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 6.331; (5)ACD/KOC (pH 7.4): 6.312; (6)#H bond acceptors: 6; (7)#H bond donors: 1; (8)Index of Refraction: 1.737; (9)Molar Refractivity: 45.057 cm³; (10)Molar Volume: 112.05 cm³; (11)Surface Tension: 65.77 dyne/cm; (12)Density: 1.608 g/cm³.

Preparation of Theobromine: this chemical is the primary alkaloid found in cocoa and chocolate. Theobromine can also be found in small amounts in the kola nut (1.0-2.5%), the guarana berry, ilex guayusa, and the tea plant.

Uses: In modern medicine, theobromine is used as a vasodilator (a blood vessel widener), a diuretic (urination aid), and heart stimulant. In addition, possible future uses of theobromine in such fields as cancer prevention have been patented. Theobromine has also been used in birth defect experiments involving mice and rabbits. A decreased fetal weight was noted in rabbits following forced feeding, but not after other administration of theobromine. Birth defects were not seen in rats.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing. Finally, you must avoid contacting it with skin and eyes.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C
(2)InChI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
(3)InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LD50	oral	200mg/kg (200mg/kg)		"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1372, 1986.
dog	LD50	oral	300mg/kg (300mg/kg)		Toxicology and Applied Pharmacology. Vol. 53, Pg. 481, 1980.
human	TDLo	oral	26mg/kg (26mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) GASTROINTESTINAL: NAUSEA OR VOMITING	Journal of Pharmacology and Experimental Therapeutics. Vol. 86, Pg. 113, 1946.
mouse	LD50	intraperitoneal	552mg/kg (552mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Acta Pharmaceutica Vol. 46, Pg. 93, 1996.
mouse	LD50	oral	837mg/kg (837mg/kg)		Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 26(3), Pg. 59, 1982.
mouse	LD50	subcutaneous	530mg/kg (530mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 6, Pg. 601, 1956.
rabbit	LDLo	subcutaneous	1gm/kg (1000mg/kg)		"Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
rat	LD50	oral	1265mg/kg (1265mg/kg)		Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 26(3), Pg. 59, 1982.