| CAS Number | 870703-99-4 |
| Catalog Number | AG003M5B(AGN-PC-0WBOH2) |
| Chemical Name | 5-(4-Bromophenyl)isoxazole-3-propionic acid |
| IUPAC Name | 3-[5-(4-bromophenyl)-1,2-oxazol-3-yl]propanoic acid |
| InChI | InChI=1S/C12H10BrNO3/c13-9-3-1-8(2-4-9)11-7-10(14-17-11)5-6-12(15)16/h1-4,7H,5-6H2,(H,15,16) |
| InChI Key | HLKQZCPKIIKIKL-UHFFFAOYSA-N |
| MDL Number | MFCD08276790 |
| Molecular Formula | C12H10BrNO3 |
| Molecular Weight | 296.1167 |
| SMILES | OC(=O)CCc1noc(c1)c1ccc(cc1)Br |
| Synonyms | 5-(4-Bromophenyl)isoxazole-3-propionic acid,
870703-99-4,
3-(5-(4-Bromophenyl)isoxazol-3-yl)propanoic acid,
ACMC-20am90,
SCHEMBL20507145,
CTK8C5845,
DTXSID20584695,
5707AH,
KM2467,
MFCD08276790,
ZINC12954838,
AKOS022395755,
RT-010080,
5-(4-Bromophenyl)isoxazol-3-ylpropionic acid,
5-(4-Bromophenyl)isoxazole-3-propionic acid, 97%,
3-[5-(4-Bromophenyl)-1,2-oxazol-3-yl]propanoic acid,
C12H10BrNO3,
|
| Complexity | 267 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 294.984g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 296.12g/mol |
| Monoisotopic Mass | 294.984g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 63.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number