| CAS Number | 1157546-45-6 |
| Catalog Number | AG01A1DH |
| Chemical Name | 3-(2,3-Dihydro-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid |
| IUPAC Name | 3-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid |
| InChI | InChI=1S/C12H9NO4/c14-12(15)11-6-9(13-17-11)7-1-2-10-8(5-7)3-4-16-10/h1-2,5-6H,3-4H2,(H,14,15) |
| InChI Key | YLZWIRUONYPDCZ-UHFFFAOYSA-N |
| MDL Number | MFCD12065173 |
| Molecular Formula | C12H9NO4 |
| Molecular Weight | 231.2042 |
| SMILES | OC(C1ON=C(C2=CC3=C(OCC3)C=C2)C=1)=O |
| Synonyms | 3-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid,
1157546-45-6,
ZINC37362425,
AKOS009989159,
MCULE-9852712556,
NE39520,
Z1463349158,
|
| Complexity | 309 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.053g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 231.207g/mol |
| Monoisotopic Mass | 231.053g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 72.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
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Certificate of Analysis
Lot Number