Basic information
- CAS
332103-57-8- Standard SMILES
CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)CC1- InChIKey
XIXVUMAIDBXMQG-UHFFFAOYSA-N- Molecular formula
- C18H22N6O2
- Average molar mass
- 354.4 g/mol
- Monoisotopic mass
- 354.18042397
Names & identifiers
- Preferred name
- 7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
- IUPAC
- 7-benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
- English name
- 7-benzyl-3-methyl-8-(4-methylpiperazin-1-yl)-3,7-dihydro-1H-purine-2,6-dione
- Molecular formula
- C18H22N6O2
- Molecular weight
- 354.41
Names & synonyms
332103-57-87-benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione7-Benzyl-3-methyl-8-(4-methyl-piperazin-1-yl)-3,7-dihydro-purine-2,6-dione7-benzyl-3-methyl-8-(4-methylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione7-benzyl-3-methyl-8-(4-methyl-1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione7-benzyl-3-methyl-8-(4-methylpiperazin-1-yl)-3,7-dihydro-1H-purine-2,6-dioneOprea1_347186MLS001210947CHEMBL1701823DTXSID901325139HMS2843O10STK528133
Show more names
1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-8-(4-methyl-1-piperazinyl)-7-(phenylmethyl)-
AKOS000578118UPCMLD0ENAT5837569:001SMR000516058ST50007182AG-690/13701511F0403-00153-methyl-8-(4-methylpiperazinyl)-7-benzyl-1,3,7-trihydropurine-2,6-dione
Database identifiers
- CAS
332103-57-8
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 73.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 544
Experimental & physicochemical properties
Solubility52.7 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 9.53 · 9.53±0.70(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
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
IFLAB-BB[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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