Theobromine

• CAS: 83-67-0
• Catalog Number: ACM83670
• Category: Bromine Series
• Molecular Weight: 180.16
• Molecular Formula: C7H8N4O2
• Synonyms: 3,7-Dimethyl-xanthin
• IUPAC Name: 3,7-Dimethylpurine-2,6-dione
• Canonical SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C
• 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)
• InChI Key: YAPQBXQYLJRXSA-UHFFFAOYSA-N
• Boiling Point: 312.97 °C
• Melting Point: 345-350 °C
• Flash Point: 290-295 °C
• Density: 1.50 g/cm³
• Solubility: Slightly soluble in water
• Appearance: White solid
• Storage: Inert atmosphere, room temperature
• Active Content: 95%
• Complexity: 267
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• EC Number: 201-494-2
• Exact Mass: 180.06472551
• Heavy Atom Count: 13
• Hydrogen Bond Acceptor Count: 3
• Hydrogen Bond Donor Count: 1
• MDL Number: MFCD00022830
• Monoisotopic Mass: 180.06472551
• Physical State: Solid
• pKa: 7.89(at 18 °C)
• Refractive Index: 1.6700
• Rotatable Bond Count: 0
• Topological Polar Surface Area: 67.2 Ų

Custom Q&A

What is the molecular formula of theobromine?

The molecular formula of theobromine is C7H8N4O2.

What is the molecular weight of theobromine?

The molecular weight of theobromine is 180.16 g/mol.

What is the IUPAC name of theobromine?

The IUPAC name of theobromine is 3,7-dimethylpurine-2,6-dione.

What is the InChIKey of theobromine?

The InChIKey of theobromine is YAPQBXQYLJRXSA-UHFFFAOYSA-N.

What is the chemical structure of theobromine?

The chemical structure of theobromine is CN1C=NC2=C1C(=O)NC(=O)N2C.

What are some synonyms for theobromine?

Some synonyms for theobromine include 3,7-Dimethylxanthine and Diurobromine.

What is the role of theobromine as described in the reference?

Theobromine is described as an adenosine receptor antagonist, a vasodilator, diuretic, and heart stimulator.

What is the pH of a saturated solution of theobromine in water?

The pH of a saturated solution of theobromine in water is 5.5-7.

What is the primary source of theobromine?

The primary source of theobromine is Theobroma cacao (cacao bean) and other plants.

What are some potential uses of theobromine according to its description?

Some potential uses of theobromine include as a bronchodilator, vasodilator, and diuretic, with weaker activity compared to theophylline.