Benzyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
Basic information
- CAS
476297-52-6- Standard SMILES
Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(=O)OCc1ccccc1- InChIKey
MSCGFHYFNVMFHJ-UHFFFAOYSA-N- Molecular formula
- C15H13BrN4O4
- Average molar mass
- 393.19 g/mol
- Monoisotopic mass
- 392.01202
Names & identifiers
- Preferred name
- Benzyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
- IUPAC
- benzyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
- English name
- Benzyl (8-bromo-3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate
- Molecular formula
- C15H13BrN4O4
- Molecular weight
- 393.19
Names & synonyms
476297-52-6benzyl (8-bromo-3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetateBenzyl 2-(8-bromo-3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetatebenzyl 2-(8-bromo-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetatestarbld0003204benzyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetateAKOS005217688Z13472059547H-Purine-7-acetic acid, 8-bromo-1,2,3,6-tetrahydro-3-methyl-2,6-dioxo-, phenylmethyl ester
Database identifiers
- CAS
476297-52-6- PubChem CID
- 4612922
- EC Number
- 168-589-8
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 93.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 526
Physicochemical properties
- Density
- 1.71 · 1.71±0.1 g/cm3(Predicted)
- pka
- 8.88 · 8.88±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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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