Theobromine , Analysis of standard products, ≥99.5% , 83-67-0

Synonym(s):
2,6-Dihydroxy-3,7-dimethylpurine;3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione;3,7-Dimethylxanthine;Theobromine

CAS NO.：83-67-0

Empirical Formula: C7H8N4O2

Molecular Weight: 180.16

MDL number: MFCD00022830

EINECS: 201-494-2

PRODUCT 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)
• 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)

Description and Uses

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.

A metabolite of Caffeine.

Safety

• 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
• Hazardous Substances Data: 83-67-0(Hazardous Substances Data)