3-Carboxylato-1-(2-hydroxyethyl)pyridinium
Basic information
- CAS
52578-48-0- Standard SMILES
O=C([O-])c1ccc[n+](CCO)c1- InChIKey
NMLHUTLOFSMVHP-UHFFFAOYSA-N- Molecular formula
- C8H9NO3
- Average molar mass
- 167.16 g/mol
- Monoisotopic mass
- 167.05824315
Overview
3-Carboxylato-1-(2-hydroxyethyl)pyridinium has been reported in Agelas dispar with data available.
Names & identifiers
- Preferred name
- 3-Carboxylato-1-(2-hydroxyethyl)pyridinium
- IUPAC
- 1-(2-hydroxyethyl)pyridin-1-ium-3-carboxylate
Names & synonyms
3-Carboxylato-1-(2-hydroxyethyl)pyridinium1-(2-hydroxyethyl)pyridin-1-ium-3-carboxylate52578-48-0pyridinebetaine AEINECS 258-016-0CHEMBL447147DTXSID40200547NMLHUTLOFSMVHP-UHFFFAOYSA-NNS00058039
Database identifiers
- CAS
52578-48-0- PubChem CID
- 104238
- DTXSID
DTXSID40200547- ChEMBL
CHEMBL447147- EC Number
- 258-016-0
- Nikkaji
- J295.702G
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 64.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 155
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Related reactions
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Compound notes
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