3,4-Pyridinedicarboxylic acid, dimethyl ester, 1-oxide
Basic information
- CAS
89663-05-8- Standard SMILES
COC(=O)c1cc[n+]([O-])cc1C(=O)OC- InChIKey
GCEUJXYKADAHTD-UHFFFAOYSA-N- Molecular formula
- C9H9NO5
- Average molar mass
- 211.17 g/mol
- Monoisotopic mass
- 211.04807239
Names & identifiers
- Preferred name
- 3,4-Pyridinedicarboxylic acid, dimethyl ester, 1-oxide
- IUPAC
- dimethyl 1-oxidopyridin-1-ium-3,4-dicarboxylate
- English name
- 3,4-Pyridinedicarboxylic acid, 3,4-dimethyl ester, 1-oxide
- Molecular formula
- C9H9NO5
- Molecular weight
- 211.17
Names & synonyms
89663-05-83,4-Pyridinedicarboxylic acid, dimethyl ester, 1-oxideDTXSID50452156RefChem:271329DTXCID10402975SCHEMBL1011953SCHEMBL38675024SY3205193,4-Bis(methoxycarbonyl)pyridine 1-OxideDB-394165Dimethyl 1-oxo-1lambda~5~-pyridine-3,4-dicarboxylate3,4-Pyridinedicarboxylic acid, 3,4-dimethyl ester, 1-oxide
Database identifiers
- CAS
89663-05-8- PubChem CID
- 11020176
- DTXSID
DTXSID50452156
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 78.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 255
Physicochemical properties
- Melting point
- 110 · 110-112 °C
- Boiling point
- 366 · 366.0±22.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- -1.29 · -1.29±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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