Theobromine

CAS Number: 83-67-0

Molecular Formula: C7H8N4O2

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About Theobromine

3,7-Dimethylxanthine (CAS 83-67-0) has emerged as a cornerstone in the US API intermediates market, where its role in the synthesis of methylxanthine derivatives for respiratory and cardiovascular therapies demands a Pharma/API purity of 99% to meet stringent USP requirements. Xantheose is increasingly vital for domest...

Synonyms

Theobromine

Theobromine Specifications

CAS Number

83-67-0

Molecular Formula

C7H8N4O2

Molecular Weight

180.16 g/mol

IUPAC Name

3,7-dimethylpurine-2,6-dione

Canonical SMILES

CN1C=NC2=C1C(=O)NC(=O)N2C

InChI Key

YAPQBXQYLJRXSA-UHFFFAOYSA-N

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)

PubChem CID

5429

EINECS Number

201-494-2

MDL Number

MFCD00022830

HSN No

29399900

CAS Number

83-67-0

Molecular Formula

C7H8N4O2

Molecular Weight

180.16 g/mol

IUPAC Name

3,7-dimethylpurine-2,6-dione

Canonical SMILES

CN1C=NC2=C1C(=O)NC(=O)N2C

InChI Key

YAPQBXQYLJRXSA-UHFFFAOYSA-N

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)

PubChem CID

5429

EINECS Number

201-494-2

MDL Number

MFCD00022830

HSN No

29399900

Molecular Weight

180.16 g/mol

Boiling Point

290-295 °C (Sublimation)

Density

1.522 g/cm3

PSA

67.2 Å²

Average mass

180.16 g/mol

Monoisotopic mass

180.06472552 Da

Molar mass

180.167 g/mol

Vapour pressure

1.5E-009 Pa at 25 °C

Precautionary Statement Codes

P264, P270, and P301+P317

Hazard Classes and Categories

Acute Tox. 4 (100%)

Pharmaceutical Intermediate

A versatile xanthine alkaloid utilized as a precursor for the synthesis of caffeine and various medicinal compounds

Bronchodilator and Vasodilator

A therapeutic agent employed in respiratory and cardiovascular research to relax bronchial smooth muscle and dilate coronary arteries

Dietary Supplement and Food Additive

A natural bitter alkaloid found in cocoa used as a flavoring agent or as a nutrient in supplements for its mild stimulant and potential anti-aging properties

Analytical Standard

A high-purity reference material used for the quantification of methylxanthines in food, beverage, and biological samples via HPLC

Biochemical Research Tool

A phosphodiesterase inhibitor and adenosine receptor antagonist utilized in cellular studies to investigate cyclic nucleotide signaling and metabolic pathways.