4,5,6-Trimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
Basic information
- CAS
98996-38-4- Standard SMILES
Cc1[nH]c(=O)c(C(=O)O)c(C)c1C- InChIKey
COJZFUMHUMQNEF-UHFFFAOYSA-N- Molecular formula
- C9H11NO3
- Average molar mass
- 181.19 g/mol
- Monoisotopic mass
- 181.07389321
Names & identifiers
- Preferred name
- 4,5,6-Trimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
- IUPAC
- 4,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxylic acid
- English name
- 4,5,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid(SALTDATA: FREE)
- Molecular formula
- C9H11NO3
- Molecular weight
- 181.19
Names & synonyms
98996-38-44,5,6-TRIMETHYL-2-OXO-1,2-DIHYDRO-3-PYRIDINECARBOXYLIC ACID4,5,6-Trimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid4,5,6-trimethyl-2-oxo-1H-pyridine-3-carboxylic acidMFCD12198432SCHEMBL15316167SCHEMBL31653960DTXSID70629166AKOS006295528AKOS016341034BS-36255F311070
Show more names
2-hydroxy-4,5,6-trimethyl-nicotinic acid3-Pyridinecarboxylic acid, 1,2-dihydro-4,5,6-trimethyl-2-oxo-4,5,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid(SALTDATA: FREE)
4,5,6-trimethyl-2-oxidanylidene-1H-pyridine-3-carboxylic acid4,5,6-Trimethyl-2-oxo-1,2-dihydropyridine-3-carboxylicacid
Database identifiers
- CAS
98996-38-4- PubChem CID
- 22949219
- DTXSID
DTXSID70629166
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 350
Physicochemical properties
- Boiling point
- 393.7 · 393.7±42.0 °C(Predicted)
- Density
- 1.209 · 1.209±0.06 g/cm3(Predicted)
- pka
- 12.73 · 12.73±0.10(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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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