| CAS Number | 1409734-37-7 |
| Catalog Number | AG01BGUY |
| Chemical Name | 3-(4-bromophenyl)-5-tert-butyl-1,2-oxazole-4-carboxylic acid |
| IUPAC Name | 3-(4-bromophenyl)-5-tert-butyl-1,2-oxazole-4-carboxylic acid |
| InChI | InChI=1S/C14H14BrNO3/c1-14(2,3)12-10(13(17)18)11(16-19-12)8-4-6-9(15)7-5-8/h4-7H,1-3H3,(H,17,18) |
| InChI Key | PPPLNFHGPRLKPE-UHFFFAOYSA-N |
| MDL Number | MFCD19092994 |
| Molecular Formula | C14H14BrNO3 |
| Molecular Weight | 324.1699 |
| SMILES | CC(C1=C(C(O)=O)C(C2=CC=C(Br)C=C2)=NO1)(C)C |
| Synonyms | 3-(4-bromophenyl)-5-tert-butyl-1,2-oxazole-4-carboxylic acid,
1409734-37-7,
ZINC70426952,
AKOS013477321,
|
| Complexity | 334 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 323.016g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 324.174g/mol |
| Monoisotopic Mass | 323.016g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 63.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
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