Basic information
- CAS
577960-29-3- Standard SMILES
CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)CC1- InChIKey
VTKABFDTNQRXDU-UHFFFAOYSA-N- Molecular formula
- C22H30N6O2
- Average molar mass
- 410.5 g/mol
- Monoisotopic mass
- 410.24302422
Names & identifiers
- Preferred name
- 1,3-Dimethyl-8-(4-methyl-piperazin-1-ylmethyl)-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione
- IUPAC
- 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione
- English name
- 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dione
- Molecular formula
- C22H30N6O2
- Molecular weight
- 410.51
Names & synonyms
577960-29-3SMR0000144441,3-Dimethyl-8-(4-methyl-piperazin-1-ylmethyl)-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione1,3-dimethyl-8-((4-methylpiperazin-1-yl)methyl)-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dioneMLS000076088MLS001385167CHEMBL1530811HMS2361L13STL006729AKOS000721713CCG-131976
Show more names
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-[(4-methyl-1-piperazinyl)methyl]-7-(3-phenylpropyl)-
1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-(3-phenylpropyl)purine-2,6-dioneST50283490AB00424195-08F0634-07311,3-dimethyl-8-((4-methylpiperazin-1-yl)methyl)-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione1,3-DIMETHYL-8-[(4-METHYL-1-PIPERAZINYL)METHYL]-7-(3-PHENYLPROPYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE1,3-dimethyl-8-[(4-methylpiperazinyl)methyl]-7-(3-phenylpropyl)-1,3,7-trihydro purine-2,6-dione
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 64.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 617
Physicochemical properties
- Boiling point
- 607.1 · 607.1±65.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 7.49 · 7.49±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%)
Chemistry & industry
Suppliers2 total
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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