| CAS Number | 941869-20-1 |
| Catalog Number | AG01AR7H |
| Chemical Name | 1-(4-Fluorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid |
| IUPAC Name | 1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid |
| InChI | InChI=1S/C13H10FNO3/c14-11-4-1-9(2-5-11)7-15-8-10(13(17)18)3-6-12(15)16/h1-6,8H,7H2,(H,17,18) |
| InChI Key | SCCIZPNWNADCEC-UHFFFAOYSA-N |
| MDL Number | MFCD09033894 |
| Molecular Formula | C13H10FNO3 |
| Molecular Weight | 247.2218 |
| SMILES | O=C(C(C=C1)=CN(CC2=CC=C(F)C=C2)C1=O)O |
| Synonyms | 941869-20-1,
1-(4-Fluorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylic acid,
1-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxylic acid,
ZINC8769002,
AKOS005207857,
F2143-0003,
1-[(4-fluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylic acid,
|
| Complexity | 409 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 247.064g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 247.225g/mol |
| Monoisotopic Mass | 247.064g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 57.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number