| CAS Number | 937626-14-7 |
| Catalog Number | AG019WH2 |
| Chemical Name | 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid |
| IUPAC Name | 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid |
| InChI | InChI=1S/C13H13ClN2O5/c1-19-9-6-7(5-8(14)12(9)20-2)13-15-10(21-16-13)3-4-11(17)18/h5-6H,3-4H2,1-2H3,(H,17,18) |
| InChI Key | VXNRWUNQNXYINM-UHFFFAOYSA-N |
| MDL Number | MFCD09051951 |
| Molecular Formula | C13H13ClN2O5 |
| Molecular Weight | 312.7057 |
| SMILES | COC1=C(OC)C(Cl)=CC(C2N=C(CCC(O)=O)ON=2)=C1 |
| Synonyms | 3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid,
937626-14-7,
AC1Q46FW,
CTK6J4241,
ZINC22155166,
AKOS000135634,
MCULE-6412715453,
NE26293,
EN300-51955,
|
| Complexity | 360 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 312.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 312.706g/mol |
| Monoisotopic Mass | 312.051g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 94.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number