| CAS Number | 80097-15-0 |
| Catalog Number | AG005DC1(AGN-PC-0UGD7J) |
| Chemical Name | 1-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid |
| IUPAC Name | 1-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid |
| InChI | InChI=1S/C14H10F3NO3/c1-18-6-10(12(19)11(7-18)13(20)21)8-3-2-4-9(5-8)14(15,16)17/h2-7H,1H3,(H,20,21) |
| InChI Key | BXIRTBRYEAQDFM-UHFFFAOYSA-N |
| MDL Number | MFCD28383790 |
| Molecular Formula | C14H10F3NO3 |
| Molecular Weight | 297.2293 |
| SMILES | CN1C=C(C2=CC(C(F)(F)F)=CC=C2)C(=O)C(C(O)=O)=C1 |
| Synonyms | 80097-15-0,
1-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic Acid,
1-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid,
1-Methyl-4-oxo-5-(3-(trifluoromethyl)phenyl)pyridine-3-carboxylic acid,
AC1L4KFN,
CTK3E8209,
DTXSID50230077,
ZINC31515434,
CID187228,
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| Complexity | 522 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 297.061g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 297.233g/mol |
| Monoisotopic Mass | 297.061g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 57.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
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Certificate of Analysis
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