| CAS Number | 501908-90-3 |
| Catalog Number | AG0198CL(AGN-PC-0WBQEC) |
| Chemical Name | 3-(4-fluorophenyl)-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)prop-2-enoic acid |
| IUPAC Name | 3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoic acid |
| InChI | InChI=1S/C11H9FN4O2/c1-7-13-14-15-16(7)10(11(17)18)6-8-2-4-9(12)5-3-8/h2-6H,1H3,(H,17,18) |
| InChI Key | PNZJOOFYNBPDNM-UHFFFAOYSA-N |
| MDL Number | MFCD09040536 |
| Molecular Formula | C11H9FN4O2 |
| Molecular Weight | 248.2132 |
| SMILES | CC1N(C(C(O)=O)=CC2=CC=C(F)C=C2)N=NN=1 |
| Synonyms | (2E)-3-(4-fluorophenyl)-2-(5-methyl-1,2,3,4-tetrazol-1-yl)prop-2-enoic acid,
501908-90-3,
CTK7B9634,
CTK7B9993,
AKOS030231877,
MCULE-8140741927,
(2Z)-3-(4-FLUOROPHENYL)-2-(5-METHYL-1H-TETRAZOL-1-YL)ACRYLIC ACID,
3-(4-fluorophenyl)-2-(5-methyl-1H-tetrazol-1-yl)acrylic acid,
|
| Complexity | 342 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 248.071g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 248.217g/mol |
| Monoisotopic Mass | 248.071g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 80.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number