| CAS Number | 66158-16-5 |
| Catalog Number | AG00VRZW(AGN-PC-0TJOVM) |
| Chemical Name | 1-[(4-methylphenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid |
| IUPAC Name | 1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid |
| InChI | InChI=1S/C14H13NO3/c1-10-4-6-11(7-5-10)9-15-8-2-3-12(13(15)16)14(17)18/h2-8H,9H2,1H3,(H,17,18) |
| InChI Key | AGFKLIIEOYDROP-UHFFFAOYSA-N |
| MDL Number | MFCD09033900 |
| Molecular Formula | C14H13NO3 |
| Molecular Weight | 243.2579 |
| SMILES | CC1=CC=C(CN2C(=O)C(C(O)=O)=CC=C2)C=C1 |
| Synonyms | 66158-16-5,
1-(4-methylbenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid,
SCHEMBL19787909,
1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid,
ZINC8769013,
AKOS005207765,
MCULE-6195975431,
NS-03455,
F2143-0016,
1-[(4-methylphenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid,
|
| Complexity | 403 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 243.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 243.262g/mol |
| Monoisotopic Mass | 243.09g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 57.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number