8-Bromo-1,3-dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
Basic information
- CAS
228247-60-7- Standard SMILES
Cn1c(=O)c2c(nc(Br)n2CCc2ccccc2)n(C)c1=O- InChIKey
LKPLLCQMOAHILQ-UHFFFAOYSA-N- Molecular formula
- C15H15BrN4O2
- Average molar mass
- 363.21 g/mol
- Monoisotopic mass
- 362.03784
Names & identifiers
- Preferred name
- 8-Bromo-1,3-dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 8-bromo-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
- English name
- 8-Bromo-1,3-dimethyl-7-phenethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- Molecular formula
- C15H15BrN4O2
- Molecular weight
- 363.21
Names & synonyms
8-bromo-1,3-dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dioneRefChem:547677651-133-1228247-60-78-bromo-1,3-dimethyl-7-phenethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione8-bromo-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione8-Bromo-1,3-dimethyl-7-phenethyl-1H-purine-2,6(3H,7H)-dione8-Bromo-1,3-dimethyl-7-phenethyl-3,7-dihydro-1H-purine-2,6-dione8-bromo-1,3-dimethyl-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dioneSMR000038067Oprea1_177277Oprea1_821744
Show more names
SALOR-INT L249777-1EA8-Bromo-1,3-dimethyl-7-phenethyl-3,7-dihydro-purine-2,6-dione1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-1,3-dimethyl-7-(2-phenylethyl)-
MLS000037510CHEMBL1443016DTXSID00349749HMS2286A04STK540565AKOS000580815CS-0336329ST50253681
Database identifiers
- CAS
228247-60-7- PubChem CID
- 659282
- DTXSID
DTXSID00349749- ChEMBL
CHEMBL1443016- EC Number
- 651-133-1
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 455
Physicochemical properties
- Boiling point
- 541.9 · 541.9±60.0 °C(Predicted)
- Density
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- pka
- -2.7 · -2.70±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H302-H335
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H302-H335
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Suppliers
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Related reactions
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Compound notes
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