7-(4-chlorobenzyl)-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Basic information
- CAS
587011-31-2- Standard SMILES
Cn1c(=O)c2c(nc(CN3CCN(CCO)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O- InChIKey
BJKLTAYTSAUDSW-UHFFFAOYSA-N- Molecular formula
- C21H27ClN6O3
- Average molar mass
- 446.9 g/mol
- Monoisotopic mass
- 446.1833164
Names & identifiers
- Preferred name
- 7-(4-chlorobenzyl)-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 7-[(4-chlorophenyl)methyl]-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
- English name
- 7-[(4-chlorophenyl)methyl]-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
- Molecular formula
- C21H27ClN6O3
- Molecular weight
- 446.93
Names & synonyms
587011-31-27-(4-chlorobenzyl)-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione7-(4-chlorobenzyl)-8-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dioneOprea1_489589CCG-29087STL001859AKOS000722193WAY-276179UPCMLD0ENAT5840708:0017-[(4-chlorophenyl)methyl]-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dioneST50296844F0634-0206
Show more names
1H-Purine-2,6-dione, 7-[(4-chlorophenyl)methyl]-3,7-dihydro-8-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-1,3-dimethyl-
Z2390927067-(4-chlorobenzyl)-8-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione7-(4-chlorobenzyl)-8-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione7-[(4-chlorophenyl)methyl]-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione7-[(4-chlorophenyl)methyl]-8-{[4-(2-hydroxyethyl)piperazinyl]methyl}-1,3-dimet hyl-1,3,7-trihydropurine-2,6-dione
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 85.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 653
Physicochemical properties
- Boiling point
- 647.9 · 647.9±65.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 14.96 · 14.96±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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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