7-(4-chlorobenzyl)-1,3-dimethyl-8-(4-methylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione
Basic information
- CAS
332103-60-3- Standard SMILES
CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1- InChIKey
JJSFGXVYIIOXLG-UHFFFAOYSA-N- Molecular formula
- C19H23ClN6O2
- Average molar mass
- 402.9 g/mol
- Monoisotopic mass
- 402.1571017
Names & identifiers
- Preferred name
- 7-(4-chlorobenzyl)-1,3-dimethyl-8-(4-methylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione
- IUPAC
- 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
- English name
- 7-(4-Chlorobenzyl)-1,3-dimethyl-8-(4-methylpiperazin-1-yl)-3,7-dihydro-1H-purine-2,6-dione
- Molecular formula
- C19H23ClN6O2
- Molecular weight
- 402.88
Names & synonyms
7-(4-chlorobenzyl)-1,3-dimethyl-8-(4-methylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione332103-60-37-(4-chlorobenzyl)-1,3-dimethyl-8-(4-methylpiperazin-1-yl)-3,7-dihydro-1H-purine-2,6-dioneOprea1_280293Oprea1_700482MLS001212492F0403-0023CHEMBL1364916HMS2829N14HMS5223M18STK262566AKOS000578238
Show more names
TOSLAB 8715847-(4-CL-BENZYL)-1,3-DI-ME-8-(4-ME-1-PIPERAZINYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE1H-Purine-2,6-dione, 7-[(4-chlorophenyl)methyl]-3,7-dihydro-1,3-dimethyl-8-(4-methyl-1-piperazinyl)-
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dioneSMR000516061ST50246580AB00137714-07AG-690/13701519SR-01000443056SR-01000443056-17-(4-Chloro-benzyl)-1,3-dimethyl-8-(4-methyl-piperazin-1-yl)-3,7-dihydro-purine-2,6-dione
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 64.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 605
Physicochemical properties
- Boiling point
- 596.6 · 596.6±60.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- 7.29 · 7.29±0.42(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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