| CAS Number | 21054-69-3 |
| Catalog Number | AG01A7UB(AGN-PC-00JR91) |
| Chemical Name | 4-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)butanoic acid |
| IUPAC Name | 4-(5-phenyltetrazol-2-yl)butanoic acid |
| InChI | InChI=1S/C11H12N4O2/c16-10(17)7-4-8-15-13-11(12-14-15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,16,17) |
| InChI Key | WSRYMQSWEWOMRO-UHFFFAOYSA-N |
| MDL Number | MFCD01648283 |
| Molecular Formula | C11H12N4O2 |
| Molecular Weight | 232.2386 |
| SMILES | OC(CCCN1N=C(C2=CC=CC=C2)N=N1)=O |
| Synonyms | 4-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)butanoic acid,
21054-69-3,
2H-Tetrazole-2-butanoic acid, 5-phenyl-,
AC1Q75HP,
CTK7J3651,
ZINC19817844,
AKOS000210250,
MCULE-2472830894,
NE46025,
EN300-59832,
Z1259041045,
|
| Complexity | 256 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 232.096g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 232.243g/mol |
| Monoisotopic Mass | 232.096g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 80.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number