| CAS Number | 1956306-66-3 |
| Catalog Number | AG00I3EE(AGN-PC-0WR39H) |
| Chemical Name | 4-(4-Fluorobenzyl)-3-oxo-3,4-dihydropyrazine-2-carboxylic acid |
| IUPAC Name | 4-[(4-fluorophenyl)methyl]-3-oxopyrazine-2-carboxylic acid |
| InChI | InChI=1S/C12H9FN2O3/c13-9-3-1-8(2-4-9)7-15-6-5-14-10(11(15)16)12(17)18/h1-6H,7H2,(H,17,18) |
| InChI Key | QHQFGXKEAISFAB-UHFFFAOYSA-N |
| MDL Number | MFCD28991934 |
| Molecular Formula | C12H9FN2O3 |
| Molecular Weight | 248.2099 |
| SMILES | OC(=O)c1nccn(Cc2ccc(F)cc2)c1=O |
| Synonyms | 1956306-66-3,
4-(4-Fluorobenzyl)-3-oxo-3,4-dihydropyrazine-2-carboxylic acid,
ZINC261508187,
AS-71413,
4-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydropyrazine-2-carboxylic acid,
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| Complexity | 412 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 248.05972g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 248.21g/mol |
| Monoisotopic Mass | 248.05972g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 70Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
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