| CAS Number | 1094685-51-4 |
| Catalog Number | AG019XEC |
| Chemical Name | 2-({[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl}sulfanyl)propanoic acid |
| IUPAC Name | 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]propanoic acid |
| InChI | InChI=1S/C13H12ClNO3S/c1-8(13(16)17)19-7-12-15-6-11(18-12)9-2-4-10(14)5-3-9/h2-6,8H,7H2,1H3,(H,16,17) |
| InChI Key | XQNVKJQDDKBJFO-UHFFFAOYSA-N |
| MDL Number | MFCD12655852 |
| Molecular Formula | C13H12ClNO3S |
| Molecular Weight | 297.7573 |
| SMILES | CC(C(O)=O)SCC1OC(C2=CC=C(Cl)C=C2)=CN=1 |
| Synonyms | 2-({[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl}sulfanyl)propanoic acid,
1094685-51-4,
AC1Q2C5I,
CTK7I5225,
AKOS008955091,
MCULE-4467543090,
NE35100,
EN300-54784,
Z51114465,
|
| Complexity | 310 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 297.023g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 297.753g/mol |
| Monoisotopic Mass | 297.023g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 88.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number