| CAS Number | 923781-31-1 |
| Catalog Number | AG019KU5 |
| Chemical Name | 1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid |
| IUPAC Name | 1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid |
| InChI | InChI=1S/C13H12FNO2/c1-8-7-10(13(16)17)9(2)15(8)12-6-4-3-5-11(12)14/h3-7H,1-2H3,(H,16,17) |
| InChI Key | AZLZPSZPXDJCDU-UHFFFAOYSA-N |
| MDL Number | MFCD08444945 |
| Molecular Formula | C13H12FNO2 |
| Molecular Weight | 233.2383 |
| SMILES | CC1N(C2=C(F)C=CC=C2)C(C)=C(C(O)=O)C=1 |
| Synonyms | 1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid,
923781-31-1,
CTK7I6983,
ZINC12505736,
AKOS000263585,
MCULE-4337161889,
NE48444,
EN300-28445,
Z228588884,
AC1Q2HPU,
|
| Complexity | 297 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 233.085207g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 233.24g/mol |
| Monoisotopic Mass | 233.085207g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 42.2Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
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Certificate of Analysis
Lot Number