Basic information
- CAS
333306-72-2- Standard SMILES
CCCCCCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C- InChIKey
DJLWERPXJYURCC-UHFFFAOYSA-N- Molecular formula
- C14H21BrN4O2
- Average molar mass
- 357.25 g/mol
- Monoisotopic mass
- 356.08479
Names & identifiers
- Preferred name
- 8-Bromo-7-heptyl-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione
- IUPAC
- 8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
- English name
- 8-Bromo-7-heptyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
- Molecular formula
- C14H21BrN4O2
- Molecular weight
- 357.25
Names & synonyms
333306-72-28-bromo-7-heptyl-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione8-bromo-7-heptyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dioneSBB085029STK535393AKOS000721916UPCMLD0ENAT5731158:001NCGC00312609-01ST50260306AB01307987-01Z223814442
Show more names
8-Bromo-7-heptyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione1H-Purine-2,6-dione, 8-bromo-7-heptyl-3,7-dihydro-1,3-dimethyl-
8-bromo-7-heptyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
Database identifiers
- CAS
333306-72-2- PubChem CID
- 3137699
- EC Number
- 122-674-6
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 406
Physicochemical properties
- Boiling point
- 485.6 · 485.6±55.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- -2.66 · -2.66±0.20(Predicted)
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
PRINCETON[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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