8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
Basic information
- CAS
2879-15-4- Standard SMILES
Cn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(C)c1=O- InChIKey
SWKGFZTXWQMFLK-UHFFFAOYSA-N- Molecular formula
- C14H14N4O2
- Average molar mass
- 270.29 g/mol
- Monoisotopic mass
- 270.1116757
Names & identifiers
- Preferred name
- 8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
- IUPAC
- 8-benzyl-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 8-Benzyltheophylline
- Molecular formula
- C14H14N4O2
- Molecular weight
- 270.29
Names & synonyms
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dioneRefChem:547641220-725-88-Benzyltheophylline2879-15-4Theophylline, 8-benzyl-8-Benzyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione8-benzyl-1,3-dimethyl-7H-purine-2,6-dione8-benzyl-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dioneMFCD000670271H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-CHEMBL105861
Show more names
8-benzytheophyline8-Benzyltheophyline8-benzyl-theophyllinTheophylline 8-Benzyl8-Benzyltheophylline,99%8-BENZYLTHEOPHYLLINE DRIED1,3-Dimethyl-8-benzylxanthineBamifylline 8-Benzyltheophylline
1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-8-(phenylmethyl)-8-benzyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneEINECS 220-725-8NSC 141313,9-dihydro-1,3-dimethyl-8-(phenylmethyl)-1H-Purine-2,6-dione; 3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-H-Purine-2,6-dione; NSC 14131;NSC14131Theophylline Impurity 45Oprea1_363271
Database identifiers
- CAS
2879-15-4- PubChem CID
- 73001
- DTXSID
DTXSID40182970- ChEMBL
CHEMBL105861- EC Number
- 220-725-8
- Nikkaji
- J306.800E
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 408
Physicochemical properties
- Melting point
- 298 · 298-300℃
- Boiling point
- 556.5 · 556.5±52.0 °C(Predicted)
- Density
- 1.335 · 1.335
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (Slightly, Heated), Methanol (Slightly, Heated)
- form
- Solid
- pka
- 8.99 · 8.99±0.70(Predicted)
- color
- White
- CAS DataBase Reference
- 2879 · 2879-15-4(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- HS Code
- 2933.99 · 2933.99.8290
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.
Warning
H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: 8-benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (EC: 220-725-8)
Hazard Classes and CategoriesAcute Tox. 4 (83.3%)
Safety data
- hs_code
- 2933.99.8290
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Uses8-Benzyltheophylline is an intermediate of Bamifylline (2016-63-9) which is a selective adenosine A1 receptor antagonist.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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