Compound Selection

Formula: C7H8N4O2

MW: 180.17

CAS: 83-67-0

TNP NUMBER: TNP00408

MDL NUMBER: MFCD00022830

IUPAC: 3,7-dimethyl-1,3,7-trihydropurine-2,6-dione

Smiles: n1c2c(c([nH]c(n2C)=O)=O)n(c1)C

Theobromine 99%

THERAPEUTIC CATEGORY: Diuretic, broncholidator, cardiotonic

VET THERAP CATEGORY: Diuretic, myocardial stimulant, vasodilator

REFERENCE: Merck 12, 9418

SOURCE: The principle alkaloid of the cacao bean

ACCEPTORS: 2

DONORS: 1

ROTATION BONDS: 0

N+O: 6

Chiral Centers: 0

LogP: -0.67

LogS: -2.49

LIPINSKI: 4

Synonyms: 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

CAS:83-67-0

MF:C7H8N4O2

MW:180.16

EINECS:201-494-2

Product Categories:Heterocyclic Compounds;Alkaloids;Alkaloids (Others);Biochemistry;Heterocycles;Intermediates & Fine Chemicals;Metabolites & Impurities;Pharmaceuticals Theobromine

Chemical Properties: mp 345-350 C density 1.50 FEMA 3591 Fp 290-295C solubility H2O: slightly soluble form solid color white Water Solubility slightly soluble, <0.1 g/100 mL at 18 C Sublimation 290-295 C Merck 14,9282 BRN 16464

CAS DataBase Reference: 83-67-0(

CAS DataBase Reference: ) NIST Chemistry Reference1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-(83-67-0) EPA Substance Registry System1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-(83-67-0) Xn,Xi Risk Statements 22-36/37/38 Safety Statements 22-24/25-36-26 WGK Germany 1 RTECS XH2275000 F 10-23 Hazardous Substances Data83-67-0(Hazardous Substances Data) 3,7-Dimethyl-xanthine Theobromine

Usage And Synthesis:

Chemical Properties: white to light yellow crystal powder UsageA metabolite of Caffeine General DescriptionOdorless white crystalline powder. Bitter taste. pH (saturated solution in water): 5.5-7. Air & Water ReactionsInsoluble in water. Reactivity ProfileTheobromine 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. . Fire HazardFlash point data for Theobromine are not available; however, Theobromine is probably combustible. Theobromine

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