| CAS Number | 716362-05-9 |
| Catalog Number | AG00FEB8 |
| Chemical Name | 3-(4-Pyridinyl)-5-isoxazolecarboxylic acid |
| IUPAC Name | 3-pyridin-4-yl-1,2-oxazole-5-carboxylic acid |
| InChI | InChI=1S/C9H6N2O3/c12-9(13)8-5-7(11-14-8)6-1-3-10-4-2-6/h1-5H,(H,12,13) |
| InChI Key | NCEMWBWHXHUGKT-UHFFFAOYSA-N |
| MDL Number | MFCD07701204 |
| Molecular Formula | C9H6N2O3 |
| Molecular Weight | 190.1555 |
| SMILES | O=C(C1=CC(C2=CC=NC=C2)=NO1)O |
| Synonyms | 716362-05-9,
3-Pyridin-4-yl-isoxazole-5-carboxylic acid,
3-(4-pyridinyl)-5-Isoxazolecarboxylic acid,
3-(pyridin-4-yl)-1,2-oxazole-5-carboxylic acid,
SCHEMBL3533246,
MFCD07701204,
ZINC20439532,
AKOS009283895,
DA-03968,
FT-0713797,
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| Complexity | 216 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 190.038g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 190.158g/mol |
| Monoisotopic Mass | 190.038g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 76.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
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Certificate of Analysis
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