Ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
Basic information
- CAS
52943-73-4- Standard SMILES
CCOC(=O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C- InChIKey
KOUDKMQKKXZWLY-UHFFFAOYSA-N- Molecular formula
- C11H13BrN4O4
- Average molar mass
- 345.15 g/mol
- Monoisotopic mass
- 344.01202
Names & identifiers
- Preferred name
- Ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
- IUPAC
- ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
- English name
- ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
- Molecular formula
- C11H13BrN4O4
- Molecular weight
- 345.15
Names & synonyms
52943-73-4ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetateethyl (8-bromo-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetateEthyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)acetateethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetateethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-1,3,7-trihydropurin-7-yl)acetateOprea1_137495Oprea1_873558SCHEMBL17628665KOUDKMQKKXZWLY-UHFFFAOYSA-NSBB084846STK837738
Show more names
7H-Purine-7-acetic acid, 8-bromo-1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, ethyl ester
AKOS000721949DB-004257CS-0299161ST50260308SR-01000317901SR-01000317901-1Z223844006ethyl 2-(8-bromo-1,3-dimethyl-2,6-dioxo-purin-7-yl)acetate
Database identifiers
- CAS
52943-73-4- PubChem CID
- 736432
- EC Number
- 114-871-0
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 84.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 446
Physicochemical properties
- Melting point
- 153 · 153-153.5 °C
- Boiling point
- 501.1 · 501.1±60.0 °C(Predicted)
- Density
- 1.74 · 1.74±0.1 g/cm3(Predicted)
- pka
- -2.89 · -2.89±0.20(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
Loading…