| CAS Number | 1105193-50-7 |
| Catalog Number | AG01AR46(AGN-PC-0WCONA) |
| Chemical Name | 5-(1-Naphthyl)isoxazole-3-carboxylic acid |
| IUPAC Name | 5-naphthalen-1-yl-1,2-oxazole-3-carboxylic acid |
| InChI | InChI=1S/C14H9NO3/c16-14(17)12-8-13(18-15-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H,16,17) |
| InChI Key | AUIITIJVBCOPRF-UHFFFAOYSA-N |
| MDL Number | MFCD07377191 |
| Molecular Formula | C14H9NO3 |
| Molecular Weight | 239.2262 |
| SMILES | C1(=CC=CC2=CC=CC=C12)C1=CC(=NO1)C(=O)O |
| Synonyms | 5-(1-naphthyl)isoxazole-3-carboxylic acid,
1105193-50-7,
5-(naphthalen-1-yl)-1,2-oxazole-3-carboxylic acid,
ZINC26420311,
AKOS005207536,
F1967-0240,
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| Complexity | 320 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 239.058g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 239.23g/mol |
| Monoisotopic Mass | 239.058g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 63.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
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