6-Methyl-2-pyridone-3-carboxylic acid
Basic information
- CAS
38116-61-9- Standard SMILES
Cc1ccc(C(=O)O)c(=O)[nH]1- InChIKey
XRIHTJYXIHOBDQ-UHFFFAOYSA-N- Molecular formula
- C7H7NO3
- Average molar mass
- 153.14 g/mol
- Monoisotopic mass
- 153.04259309
Names & identifiers
- Preferred name
- 6-Methyl-2-pyridone-3-carboxylic acid
- IUPAC
- 6-methyl-2-oxo-1H-pyridine-3-carboxylic acid
- English name
- 2-Hydroxy-6-methylpyridine-3-carboxylic acid
- Molecular formula
- C7H7NO3
- Molecular weight
- 153.14
Names & synonyms
2-Hydroxy-6-methylpyridine-3-carboxylic acidX2NM84QRZ0EINECS 253-784-3NSC-107286-Methyl-2-pyridone-3-carboxylic acidDTXSID40191527NSC 107281,2-DIHYDRO-6-METHYL-2-OXO-3-PYRIDINECARBOXYLIC ACIDRefChem:543855DTXCID80114018253-784-32-Hydroxy-6-methylnicotinic acid
Show more names
3-CARBOXY-6-METHYL-2-PYRIDONE6-Methyl-3-carboxy-2-pyridone3-CARBOXY-6-METHYL-2-PYRIDINOL2-Hydroxy-6-methylnicotinicAcid>3-CARBOXY-2-HYDROXY-6-METHYLPYRIDINE2-Hydroxy-6-methylnicotinic acid, 98+%2-Hydroxy-6-methylnicotinic acid, 97+%1,2-Dihydro-6-methyl-2-oxonicotinic acid
38116-61-96-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid6-methyl-2-oxo-1H-pyridine-3-carboxylic acidMFCD000062723-Pyridinecarboxylic acid, 1,2-dihydro-6-methyl-2-oxo-CHEMBL507252-Hydroxy-6-methylpyridine-3-carboxylicacid2-hydroxy-6-methyl-pyridine-3-carboxylic acid
Database identifiers
- CAS
38116-61-9- PubChem CID
- 94960
- DTXSID
DTXSID40191527- ChEMBL
CHEMBL50725- UNII
- X2NM84QRZ0
- EC Number
- 253-784-3
- Nikkaji
- J256.578A
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 275
Physicochemical properties
- Melting point
- 233 · 233-235 °C(lit.)
- Boiling point
- 276.03 °C · 276.03°C (rough estimate)
- Density
- 1.3585 · 1.3585 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- powder to crystal
- pka
- 2.54 · 2.54±0.20(Predicted)
- color
- Light orange to Yellow to Green
- BRN
- 129164 · 129164
- InChI
- InChI=1S/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11)
- InChIKey
- XRIHTJYXIHOBDQ-UHFFFAOYSA-N
- SMILES
- C1(=O)NC(C)=CC=C1C(O)=O
- CAS DataBase Reference
- 38116 · 38116-61-9(CAS DataBase Reference)
- FDA UNII
- 2 NM84QRZ0 · X2NM84QRZ0
- UNSPSC Code
- 12352100 · 12352100
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.3% (1 of 43) of reports.
Warning
H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2A (97.7%)
Safety data
- wgk
- 3
- hs_code
- 29337900
- risk_code
- 36/37/38-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 36/37/39-26-22
- Hazard statements
- H319
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
Uses2-Hydroxy-6-methylnicotinic acid is a useful research chemical compound used in the preparation of orally bioavailable thrombin inhibitors.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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