Basic information
- CAS
313470-68-7- Standard SMILES
CC(C)CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1- InChIKey
VTMFJPSSWIOTJV-UHFFFAOYSA-N- Molecular formula
- C18H21BrN4O2S
- Average molar mass
- 437.4 g/mol
- Monoisotopic mass
- 436.05686
Names & identifiers
- Preferred name
- 7-(3-bromobenzyl)-8-(isopentylsulfanyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 7-[(3-bromophenyl)methyl]-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
Names & synonyms
313470-68-77-(3-bromobenzyl)-8-(isopentylsulfanyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione7-[(3-bromophenyl)methyl]-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dioneOprea1_443803Oprea1_5119867-(3-bromobenzyl)-8-(isopentylthio)-3-methyl-1H-purine-2,6(3H,7H)-dioneAKOS000578553ST50232341AG-690/36946074SR-01000506619SR-01000506619-1F0381-4405
Show more names
7-(3-BR-BENZYL)-3-METHYL-8-(3-METHYL-BUTYLSULFANYL)-3,7-DIHYDRO-PURINE-2,6-DIONE7-[(3-bromophenyl)methyl]-3-methyl-8-(3-methylbutylthio)-1,3,7-trihydropurine- 2,6-dione
Database identifiers
- CAS
313470-68-7- PubChem CID
- 985648
- EC Number
- 167-911-4
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 535
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, P273, 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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