| CAS Number | 1038356-45-4 |
| Catalog Number | AG01A9LI |
| Chemical Name | 2-(3-Tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid |
| IUPAC Name | 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid |
| InChI | InChI=1S/C13H14N2O3/c1-13(2,3)12-14-10(18-15-12)8-6-4-5-7-9(8)11(16)17/h4-7H,1-3H3,(H,16,17) |
| InChI Key | PHDHRVFFYFFTIE-UHFFFAOYSA-N |
| MDL Number | MFCD11543487 |
| Molecular Formula | C13H14N2O3 |
| Molecular Weight | 246.2619 |
| SMILES | CC(C1N=C(C2=C(C(O)=O)C=CC=C2)ON=1)(C)C |
| Synonyms | 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid,
1038356-45-4,
AC1Q1MEL,
ZINC20593756,
AKOS009279137,
MCULE-4199329937,
NE34494,
EN300-65421,
Z1259161938,
|
| Complexity | 314 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 246.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 246.266g/mol |
| Monoisotopic Mass | 246.1g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 76.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number