Theobromine

C7H8N4O2CAS 83-67-0180.17 g/mol

Open in Covalent MOL file
NNOHNON
Phenol

Properties

Molecular formula
C7H8N4O2
Molar mass
180.17 g/mol
Exact mass
180.0647 Da
Melting point
357 °C
pKa
9.9
Water solubility
330 mg/L (25 °C)
logP
-0.63Crippen estimate
Polar surface area
72.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)Health Hazard (GHS08)

Aggregated from 277 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P318, P330, P337+P317, P405, P501

Identifiers

CAS number
83-67-0
SMILES
Cn1cnc2c1c(O)nc(=O)n2C
InChIKey
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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

15 names · show all
  • NSC 5039
  • 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
  • 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione
  • 3,7-Dimethylxanthine
  • SC 15090
  • Teobromin
  • Diurobromine
  • Santheose
  • Theosalvose
  • Theostene
  • Thesal
  • 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione
  • 3,7-Dimethyl-3,7-dihydro-purine-2,6-dione
  • 3,7-Dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
  • 3,7-Dimethylpurine-2,6-dione

Work with Theobromine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,7-Dihydro-3-methyl-7-propyl-1H-purine-2,6-dione55242-64-363 % similar 3-Methylxanthine1076-22-849 % similar Caffeine58-08-249 % similar 7-Methylxanthine552-62-546 % similar Caffeine monohydrate5743-12-445 % similar 8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1H-purine-2,6-dione666816-98-442 % similar 7-Methylguanine578-76-742 % similar 6-Amino-1-methyl-5-nitroso-2,4(1H,3H)-pyrimidinedione6972-78-742 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Theophylline58-55-9 Paraxanthine611-59-6 3-(2-Methyl-4-nitro-1H-imidazol-1-yl)propionitrile89128-08-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook