| CAS Number | 250213-75-3 |
| Catalog Number | AG00I4RY(AGN-PC-0O88QM) |
| Chemical Name | 5-(p-Tolyl)-1H-pyrrole-3-carboxylic acid |
| IUPAC Name | 5-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid |
| InChI | InChI=1S/C12H11NO2/c1-8-2-4-9(5-3-8)11-6-10(7-13-11)12(14)15/h2-7,13H,1H3,(H,14,15) |
| InChI Key | PFTWFFGQRQONFL-UHFFFAOYSA-N |
| MDL Number | MFCD24492053 |
| Molecular Formula | C12H11NO2 |
| Molecular Weight | 201.2212 |
| SMILES | Cc1ccc(cc1)-c1cc(c[nH]1)C(O)=O |
| Synonyms | 250213-75-3,
5-(4-Methylphenyl)-1H-pyrrole-3-carboxylic acid,
5-(p-Tolyl)-1H-pyrrole-3-carboxylic acid,
MFCD24492053,
AKOS027255659,
ZINC238555171,
1H-Pyrrole-3-carboxylic acid, 5-(4-methylphenyl)-,
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| Complexity | 234 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 201.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 201.225g/mol |
| Monoisotopic Mass | 201.079g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 53.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
Lot Number