8-[(Dibenzylamino)methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
Basic information
- CAS
843636-52-2- Standard SMILES
Cn1c(=O)c2c(nc(CN(Cc3ccccc3)Cc3ccccc3)n2CCCc2ccccc2)n(C)c1=O- InChIKey
OQMOVHZDQUNLRW-UHFFFAOYSA-N- Molecular formula
- C31H33N5O2
- Average molar mass
- 507.6 g/mol
- Monoisotopic mass
- 507.26342531
Names & identifiers
- Preferred name
- 8-[(Dibenzylamino)methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
- IUPAC
- 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
Names & synonyms
843636-52-28-[(dibenzylamino)methyl]-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione8-((dibenzylamino)methyl)-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(3-phenylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione8-[(dibenzylamino)methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dioneSTL005948AKOS001376776ST51072209F0634-0744Z2388867908-{[bisbenzylamino]methyl}-1,3-dimethyl-7-(3-phenylpropyl)-1,3,7-trihydropurin e-2,6-dione
Database identifiers
- CAS
843636-52-2- PubChem CID
- 3755441
- EC Number
- 134-188-1
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 61.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 754
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, P273, 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%)
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Compound notes
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