| CAS Number | 1129458-32-7 |
| Catalog Number | AG00HCGC(AGN-PC-0WG474) |
| Chemical Name | 1-Difluoromethyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid |
| IUPAC Name | 1-(difluoromethyl)-2-oxopyridine-3-carboxylic acid |
| InChI | InChI=1S/C7H5F2NO3/c8-7(9)10-3-1-2-4(5(10)11)6(12)13/h1-3,7H,(H,12,13) |
| InChI Key | QQASNCBWNOWEGS-UHFFFAOYSA-N |
| MDL Number | MFCD18791579 |
| Molecular Formula | C7H5F2NO3 |
| Molecular Weight | 189.1163 |
| SMILES | O=C(C1=CC=CN(C(F)F)C1=O)O |
| Synonyms | 1129458-32-7,
1-Difluoromethyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid,
1-(difluoromethyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid,
1-(difluoromethyl)-2-oxopyridine-3-carboxylic acid,
SCHEMBL1944076,
QQASNCBWNOWEGS-UHFFFAOYSA-N,
MFCD18791579,
ZINC96024014,
CS-0037762,
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| Complexity | 309 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 189.024g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 189.118g/mol |
| Monoisotopic Mass | 189.024g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 57.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
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