| CAS Number | 109734-83-0 |
| Catalog Number | AG01AJCW(AGN-PC-0OZSIQ) |
| Chemical Name | 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-3-phenylpropanoic acid |
| IUPAC Name | 2-(5-methyltetrazol-1-yl)-3-phenylpropanoic acid |
| InChI | InChI=1S/C11H12N4O2/c1-8-12-13-14-15(8)10(11(16)17)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17) |
| InChI Key | IKDRNMRRAQQCEX-UHFFFAOYSA-N |
| MDL Number | MFCD19282299 |
| Molecular Formula | C11H12N4O2 |
| Molecular Weight | 232.2386 |
| SMILES | CC1N(C(C(O)=O)CC2=CC=CC=C2)N=NN=1 |
| Synonyms | 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-3-phenylpropanoic acid,
109734-83-0,
AKOS022464317,
MCULE-7456745440,
NE20688,
EN300-80396,
(rs)-2-(5-methyl-1-tetrazolyl)-3-phenylpropionic acid,
Z1259341094,
|
| Complexity | 268 |
| 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 | 4 |
| Topological Polar Surface Area | 80.9A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number