Basic information
- CAS
313471-54-4- Standard SMILES
CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Br)c2)CC1- InChIKey
KVMNMAKOKQYNND-UHFFFAOYSA-N- Molecular formula
- C18H21BrN6O2
- Average molar mass
- 433.3 g/mol
- Monoisotopic mass
- 432.09094
Names & identifiers
- Preferred name
- 7-(3-bromobenzyl)-3-methyl-8-(4-methylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione
- IUPAC
- 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
- English name
- 7-(3-bromobenzyl)-3-methyl-8-(4-methylpiperazin-1-yl)-3,7-dihydro-1H-purine-2,6-dione
- Molecular formula
- C18H21BrN6O2
- Molecular weight
- 433.3
Names & synonyms
7-(3-bromobenzyl)-3-methyl-8-(4-methylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione313471-54-47-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione7-(3-bromobenzyl)-3-methyl-8-(4-methyl-1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dioneOprea1_525896MLS001211044CHEMBL1720402HMS2834M19CCG-17190STK640512AKOS000578178AKOS005571970
Show more names
7-(3-BROMOBENZYL)-3-ME-8-(4-ME-1-PIPERAZINYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE7-(3-bromobenzyl)-3-methyl-8-(4-methylpiperazin-1-yl)-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 7-[(3-bromophenyl)methyl]-3,7-dihydro-3-methyl-8-(4-methyl-1-piperazinyl)-
SMR000516059ST50007187AB00137711-07AG-690/13701516SR-01000443053SR-01000443053-1F0403-00207-(3-Bromo-benzyl)-3-methyl-8-(4-methyl-piperazin-1-yl)-3,7-dihydro-purine-2,6-dione
Database identifiers
- CAS
313471-54-4- PubChem CID
- 985996
- ChEMBL
CHEMBL1720402- EC Number
- 168-602-7
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 73.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 584
Physicochemical properties
- Density
- 1.62 · 1.62±0.1 g/cm3(Predicted)
- pka
- 9.52 · 9.52±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
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%)
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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