Theobromine

• Catalog Number: ACM83670
• Product Name: Theobromine
• CAS: 83-67-0
• Category: Bromine Series
• Synonyms: 3,7-Dimethyl-xanthin
• IUPAC Name: 3,7-Dimethylpurine-2,6-dione
• Molecular Weight: 180.16
• Molecular Formula: C7H8N4O2
• 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
• 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