| CAS Number | 941869-28-9 |
| Catalog Number | AG00VRZV(AGN-PC-0WBQ6A) |
| Chemical Name | 1-(3-Methylbenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid |
| IUPAC Name | 1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid |
| InChI | InChI=1S/C14H13NO3/c1-10-4-2-5-11(8-10)9-15-7-3-6-12(13(15)16)14(17)18/h2-8H,9H2,1H3,(H,17,18) |
| InChI Key | UUOJFUONBLNEEP-UHFFFAOYSA-N |
| MDL Number | MFCD09033899 |
| Molecular Formula | C14H13NO3 |
| Molecular Weight | 243.2579 |
| SMILES | CC1=CC(CN2C(=O)C(C(O)=O)=CC=C2)=CC=C1 |
| Synonyms | 941869-28-9,
1-(3-methylbenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid,
1-[(3-methylphenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid,
1-(3-Methylbenzyl)-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid, AldrichCPR,
AC1Q2INZ,
SCHEMBL17477640,
CTK6C1073,
DTXSID30588649,
ZINC8769010,
AKOS005207764,
MCULE-5529704164,
EN300-55585,
L-2514,
F2143-0014,
1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxylic acid,
|
| Complexity | 411 |
| 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