Basic information
- CAS
6344-79-2- Standard SMILES
CCOC(=O)c1c[n+]([O-])ccc1C- InChIKey
IDDYYPQXSZIAKS-UHFFFAOYSA-N- Molecular formula
- C9H11NO3
- Average molar mass
- 181.19 g/mol
- Monoisotopic mass
- 181.07389321
Names & identifiers
- Preferred name
- Ethyl 4-methyl-1-oxidopyridin-1-ium-3-carboxylate
- IUPAC
- ethyl 4-methyl-1-oxidopyridin-1-ium-3-carboxylate
- English name
- ethyl 4-methyl-1-oxido-pyridine-3-carboxylate
- Molecular formula
- C9H11NO3
- Molecular weight
- 181.19
Names & synonyms
6344-79-2NSC51336SCHEMBL27006674DTXSID80287498NSC-51336DB-4103113-(ethoxycarbonyl)-4-methylpyridine 1-oxideEthyl 4-methyl-1-oxo-1lambda~5~-pyridine-3-carboxylateethyl 4-methyl-1-oxido-pyridine-3-carboxylate3-Pyridinecarboxylic acid, 4-methyl-, ethyl ester, 1-oxide
Database identifiers
- CAS
6344-79-2- PubChem CID
- 242575
- DTXSID
DTXSID80287498
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 184
Physicochemical properties
- Boiling point
- 347.5 · 347.5±22.0 °C(Predicted)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- pka
- 0.55 · 0.55±0.10(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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