Dihydroxypropyltheobromine
Basic information
- CAS
13460-96-3- Standard SMILES
Cn1cnc2c1c(=O)n(CC(O)CO)c(=O)n2C- InChIKey
RRBSZTYIWIHPST-UHFFFAOYSA-N- Molecular formula
- C10H14N4O4
- Average molar mass
- 254.24 g/mol
- Monoisotopic mass
- 254.10150494
Names & identifiers
- Preferred name
- Dihydroxypropyltheobromine
- IUPAC
- 1-(2,3-dihydroxypropyl)-3,7-dimethylpurine-2,6-dione
- English name
- 1-(2,3-dihydroxypropyl)-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
- Molecular formula
- C10H14N4O4
- Molecular weight
- 254.24
Names & synonyms
13460-96-3TheocardinDihydroxypropyltheobromine1-(2,3-Dihydroxypropyl)-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dioneIsobrominTheocardine1-(2,3-Dihydroxypropyl)theobromine1-DihydroxypropyltheobromineTheobromine, 1-(2,3-dihydroxypropyl)-EINECS 236-660-3NSC 515487UNII-SU17H31P26
Show more names
Nsc515487Wln: T56 bn dn fnvnvj B1 F1 H1yq1q1-(.beta.,.gamma.-Dioxypropyl)theobromin1H-Purine-2,6-dione, 3,7-dihydro-1-(2,3-dihydroxypropyl)-
BRN 0284032SU17H31P261-(2,3-Dihydroxypropyl)-3,7-dimethylxanthine1-(beta,gamma-Dioxypropyl)-theobromin [German]1-(2,3-Dwuhydroksypropylo)-teobrominy [Polish]1-(beta,gamma-Dioxypropyl)-theobrominNSC-5154871-(2,3-Dwuhydroksypropylo)-teobrominy
Database identifiers
- CAS
13460-96-3- PubChem CID
- 101172
- DTXSID
DTXSID001043055- ChEMBL
CHEMBL1533648- UNII
- SU17H31P26
- EC Number
- 236-660-3
- Nikkaji
- J14.885G
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 98.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 364
Physicochemical properties
- Boiling point
- 592.3 · 592.3±60.0 °C(Predicted)
- Density
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- pka
- 13.65 · 13.65±0.20(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 17 H31P26 · SU17H31P26
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesTheocardin is a drug with central nervous system activity.
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