Methyl 3,4-dibromo-2,5-dioxo-2,5-dihydro-1H-pyrrole-1-carboxylate
Basic information
- CAS
1442447-48-4- Standard SMILES
COC(=O)N1C(=O)C(Br)=C(Br)C1=O- InChIKey
YVESAOJZLFCAHI-UHFFFAOYSA-N- Molecular formula
- C6H3Br2NO4
- Average molar mass
- 312.9 g/mol
- Monoisotopic mass
- 310.84288
Names & identifiers
- Preferred name
- Methyl 3,4-dibromo-2,5-dioxo-2,5-dihydro-1H-pyrrole-1-carboxylate
- IUPAC
- methyl 3,4-dibromo-2,5-dioxopyrrole-1-carboxylate
- English name
- Methyl
- Molecular formula
- C6H3Br2NO4
- Molecular weight
- 312.9
Names & synonyms
1442447-48-4Methyl 3,4-dibromo-2,5-dioxo-2,5-dihydro-1H-pyrrole-1-carboxylatemethyl 3,4-dibromo-2,5-dioxo-2H-pyrrole-1(5H)-carboxylateMFCD26793790methyl 3,4-dibromo-2,5-dioxopyrrole-1-carboxylate1H-Pyrrole-1-carboxylic acid, 3,4-dibromo-2,5-dihydro-2,5-dioxo-, methyl esterMethyl3,4-dibromo-2,5-dioxo-2,5-dihydro-1H-pyrrole-1-carboxylateC6H3Br2NO4SCHEMBL15201124N-methoxycarbonyl-dibromomaleimideYVESAOJZLFCAHI-UHFFFAOYSA-NAKOS027338237
Show more names
METHYL 3,4-DIBROMO-2,5-DIOXO-2,5-DIHYDRO-1H-PYRROLE-1-CARBOX 100MG
GS-6698BP-21984SY122410H10041F513546methyl 3,4-dibromo-2,5-dioxo-pyrrole-1-carboxylateMethyl 3,4-Dibromo-2,5-dioxo-2,5-dihydropyrrole-1-carboxylateMETHYL 3,4-DIBROMO-2,5-DIOXO-2,5-DIHYDRO-1H-PYRROLE-1-CARBOX
Database identifiers
- CAS
1442447-48-4- PubChem CID
- 71745215
- Nikkaji
- J3.200.287K
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 63.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 312
Physicochemical properties
- Boiling point
- 290.2 · 290.2±50.0 °C(Predicted)
- Density
- 2.437 · 2.437±0.06 g/cm3(Predicted)
- pka
- -7.22 · -7.22±0.60(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesMethyl 3,4-dibromo-2,5-dioxo-2,5-dihydro-1H-pyrrole-1-carboxylate is a small pyrrolidone molecule which features two bromine atoms and a methyl ester. The unsaturated dibromo motif is a covalent ligand for thiol groups, and may be used to label cysteine residues in proteins. The presence of two leaving groups on this molecule allows this linker to bind two thiols at a time. The methyl ester can be saponified to link this molecule to amines to form larger structures.
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Compound notes
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