| CAS Number | 1016515-82-4 |
| Catalog Number | AG01ABGR |
| Chemical Name | 3-[5-(4-bromophenyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid |
| IUPAC Name | 3-[5-(4-bromophenyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid |
| InChI | InChI=1S/C13H12BrNO3/c1-8-13(9-2-4-10(14)5-3-9)18-11(15-8)6-7-12(16)17/h2-5H,6-7H2,1H3,(H,16,17) |
| InChI Key | WEBXMUPUHCYZLU-UHFFFAOYSA-N |
| MDL Number | MFCD09805710 |
| Molecular Formula | C13H12BrNO3 |
| Molecular Weight | 310.1433 |
| SMILES | CC1=C(C2=CC=C(Br)C=C2)OC(CCC(O)=O)=N1 |
| Synonyms | 3-[5-(4-bromophenyl)-4-methyl-1,3-oxazol-2-yl]propanoic acid,
1016515-82-4,
AC1Q2G89,
CTK7J3110,
ZINC19387293,
AKOS000160112,
MCULE-1500044569,
NE27148,
EN300-71583,
Z234897511,
|
| Complexity | 292 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 309g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 310.147g/mol |
| Monoisotopic Mass | 309g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 63.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number