8-(4-Ethyl-piperazin-1-ylmethyl)-1,3-dimethyl-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione
Basic information
- CAS
797028-19-4- Standard SMILES
CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1- InChIKey
ZKLGOUZQHKOXGS-UHFFFAOYSA-N- Molecular formula
- C23H32N6O2
- Average molar mass
- 424.5 g/mol
- Monoisotopic mass
- 424.25867428
Names & identifiers
- Preferred name
- 8-(4-Ethyl-piperazin-1-ylmethyl)-1,3-dimethyl-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione
- IUPAC
- 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
- English name
- 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
- Molecular formula
- C23H32N6O2
- Molecular weight
- 424.54
Names & synonyms
797028-19-48-((4-ethylpiperazin-1-yl)methyl)-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione8-(4-Ethyl-piperazin-1-ylmethyl)-1,3-dimethyl-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dioneSMR000014452MLS000075985MLS000889348CHEMBL1530890STL006432AKOS0007221648-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dioneUPCMLD0ENAT5830690:001
Show more names
1H-Purine-2,6-dione, 8-[(4-ethyl-1-piperazinyl)methyl]-3,7-dihydro-1,3-dimethyl-7-(3-phenylpropyl)-
ST50296860F0634-0732Z2389175348-[(4-ETHYL-1-PIPERAZINYL)METHYL]-1,3-DIMETHYL-7-(3-PHENYLPROPYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE8-[(4-ethylpiperazinyl)methyl]-1,3-dimethyl-7-(3-phenylpropyl)-1,3,7-trihydrop urine-2,6-dione
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 64.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 632
Physicochemical properties
- Boiling point
- 615.6 · 615.6±65.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 7.7 · 7.70±0.10(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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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