5-((3-Bromo-2,6-dimethoxybenzamido)methyl)-5-hydroxy-2-pyrrolidone
Basic information
- CAS
125558-31-8- Standard SMILES
COc1ccc(Br)c(OC)c1C(=O)NCC1(O)CCC(=O)N1- InChIKey
QCIQHIFWWFPRHS-UHFFFAOYSA-N- Molecular formula
- C14H17BrN2O5
- Average molar mass
- 373.2 g/mol
- Monoisotopic mass
- 372.03208
Overview
metabolite of remoxipride; structure given in first source
Names & identifiers
- Preferred name
- 5-((3-Bromo-2,6-dimethoxybenzamido)methyl)-5-hydroxy-2-pyrrolidone
- IUPAC
- 3-bromo-N-[(2-hydroxy-5-oxopyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide
- English name
- 5-((3-bromo-2,6-dimethoxybenzamido)methyl)-5-hydroxy-2-pyrrolidone
- Molecular formula
- C14H17BrN2O5
- Molecular weight
- 373.2
Names & synonyms
125558-31-85-Bdbmhp5-((3-Bromo-2,6-dimethoxybenzamido)methyl)-5-hydroxy-2-pyrrolidoneRefChem:1015053-bromo-N-[(2-hydroxy-5-oxopyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide3-Bromo-N-((2-hydroxy-5-oxopyrrolidin-2-yl)methyl)-2,6-dimethoxybenzamideDTXSID30925171Benzamide, 3-bromo-N-((2-hydroxy-5-oxo-2-pyrrolidinyl)methyl)-2,6-dimethoxy-3-Bromo-N-[(2,5-dihydroxy-3,4-dihydro-2H-pyrrol-2-yl)methyl]-2,6-dimethoxybenzene-1-carboximidic acidBenzamide, 3-bromo-N-[(2-hydroxy-5-oxo-2-pyrrolidinyl)methyl]-2,6-dimethoxy-
Database identifiers
- CAS
125558-31-8- PubChem CID
- 130477
- DTXSID
DTXSID30925171
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 96.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 435
Physicochemical properties
- Melting point
- 147 · 147-148 °C
- Boiling point
- 571.4 · 571.4±50.0 °C(Predicted)
- Density
- 1.513 · 1.513±0.06 g/cm3(Predicted)
- pka
- 12.02 · 12.02±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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