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2-Hydroxy-6-Methylnicotinic Acid
CAS: 38116-61-9 | C7H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38116-61-9
Molecular Formula:
C7H7NO3
Molecular Weight:
153.137 g/mol
Names and Synonyms:
2-Hydroxy-6-Methylnicotinic Acid
3-Pyridinecarboxylic acid, 1,2-dihydro-6-methyl-2-oxo-
Nicotinic acid, 1,2-dihydro-6-methyl-2-oxo-
Nicotinic acid, 2-hydroxy-6-methyl-
1,2-Dihydro-6-methyl-2-oxo-3-pyridinecarboxylic acid
2-Hydroxy-6-methylnicotinic acid
2-Hydroxy-6-methylpyridine-3-carboxylic acid
1,2-Dihydro-6-methyl-2-oxonicotinic acid
6-Methyl-2-pyridone-3-carboxylic acid
NSC 10728
6-Methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
Identifiers:
SMILES:
Cc1ccc(C(=O)O)c(O)n1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 153.137 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.042593084 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 70.42 Ų | RDKit |
| Physical Properties | LogP | 0.79382 | RDKit |
| molecular_mass | 153.14 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(O)C1=CC=C(NC1=O)C | Legacy Database | |
| cas-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) | Legacy Database | |
| cas-inchi-key | InChIKey=XRIHTJYXIHOBDQ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 227 °C (decomp) | Legacy Database | |
| cas-name | 2-Hydroxy-6-methylnicotinic acid | Legacy Database | |
| Molar | Molar Refractivity | 37.5981 | RDKit |
