| CAS Number | 95104-44-2 |
| Catalog Number | AG00IIQT(AGN-PC-00M1UP) |
| Chemical Name | Ethyl 5-(hydroxymethyl)-3-phenylisoxazole-4-carboxylate |
| IUPAC Name | ethyl 5-(hydroxymethyl)-3-phenyl-1,2-oxazole-4-carboxylate |
| InChI | InChI=1S/C13H13NO4/c1-2-17-13(16)11-10(8-15)18-14-12(11)9-6-4-3-5-7-9/h3-7,15H,2,8H2,1H3 |
| InChI Key | AVLKCZAQGPKKKF-UHFFFAOYSA-N |
| MDL Number | MFCD22123831 |
| Molecular Formula | C13H13NO4 |
| Molecular Weight | 247.2466 |
| SMILES | O=C(C1=C(CO)ON=C1C2=CC=CC=C2)OCC |
| Synonyms | 95104-44-2,
Ethyl 5-(hydroxymethyl)-3-phenylisoxazole-4-carboxylate,
4-Isoxazolecarboxylic acid, 5-(hydroxymethyl)-3-phenyl-, ethyl ester,
SCHEMBL535741,
ethyl 5-(hydroxymethyl)-3-phenyl-1,2-oxazole-4-carboxylate,
MFCD22123831,
AKOS027255936,
ZINC114046870,
CS-0039150,
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| Complexity | 278 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 247.084g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 247.25g/mol |
| Monoisotopic Mass | 247.084g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 72.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
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Certificate of Analysis
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