8-Phenyltheophylline
Basic information
- CAS
961-45-5- Standard SMILES
Cn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O- InChIKey
PJFMAVHETLRJHJ-UHFFFAOYSA-N- Molecular formula
- C13H12N4O2
- Average molar mass
- 256.26 g/mol
- Monoisotopic mass
- 256.09602564
Overview
purinergic P1 receptor antagonist
Names & identifiers
- Preferred name
- 8-Phenyltheophylline
- IUPAC
- 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione
- English name
- 8-PHENYLTHEOPHYLLINE
- Molecular formula
- C13H12N4O2
- Molecular weight
- 256.26
Names & synonyms
8-Phenyltheophylline1,3-Dimethyl-8-phenylxanthine961-45-58-Phenyl-1,3-dimethylxanthine8-PHENYL THEOPHYLLINEE6M543P3BLDTXSID90242119NSC-141273,7-dihydro-1,3-dimethyl-8-phenyl-1H-purine-2,6-dioneRefChem:107338DTXCID401646101,3-dimethyl-8-phenyl-7H-purine-2,6-dione
Show more names
8-phenyl-theophyllinZopiclone Impurity 36-d88-PHENYLTHEOPHYLLINE CRYSTALLINE8-Phenyltheophylline hydrochloride1,3-Dimethyl-8-phenylxanthine crystalline8-PHENYLTHEOPHYLLINE (1,3-DIMETHYL-8-PHE NY
8-PTCHEMBL623501,3-dimethyl-8-phenyl-3,7-dihydro-1H-purine-2,6-dione1,3-dimethyl-8-phenyl-3,9-dihydro-1h-purine-2,6-dioneTheophylline, 8-phenyl-NSC 14127UNII-E6M543P3BL1,3-dimethyl-8-phenyl-1H-purine-2,6(3H,7H)-dione
Database identifiers
- CAS
961-45-5- PubChem CID
- 1922
- DTXSID
DTXSID90242119- ChEMBL
CHEMBL62350- UNII
- E6M543P3BL
- Nikkaji
- J80.044I
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 394
Experimental & physicochemical properties
SpringerMaterials PropertiesFusion temperature
Physicochemical properties
- Melting point
- 300 °C · >300 °C(lit.)
- solubility
- 2 O: · H2O: slightly soluble
- form
- crystalline
- color
- off-white to light yellow
- BRN
- 261704 · 261704
- Stability
- Stable under recommended storage conditions., Stable Under Recommended Storage C
- FDA UNII
- 6 M543P3BL · E6M543P3BL
- WGK Germany
- 3 · 3
- RTECS
- 8445700 · UO8445700
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
- wgk
- 3
- rtecs
- UO8445700
Chemistry & industry
Applications
Uses1,3-Dimethyl-8-phenylxanthine is a non-selective adenosine receptor antagonist prevents the anticonvulsant effect of curcumin.
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Compound notes
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