| CAS Number | 79600-87-6 |
| Catalog Number | AG003AUF(AGN-PC-0WBQ95) |
| Chemical Name | 4-Phenyl-1H-pyrrole-2-carboxylic acid |
| IUPAC Name | 4-phenyl-1H-pyrrole-2-carboxylic acid |
| InChI | InChI=1S/C11H9NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h1-7,12H,(H,13,14) |
| InChI Key | USTKWYVBYDXQPG-UHFFFAOYSA-N |
| MDL Number | MFCD13190114 |
| Molecular Formula | C11H9NO2 |
| Molecular Weight | 187.1947 |
| SMILES | C1(=CC=CC=C1)C=1C=C(NC1)C(=O)O |
| Synonyms | 4-phenyl-1H-pyrrole-2-carboxylic acid,
79600-87-6,
1H-Pyrrole-2-carboxylic acid, 4-phenyl-,
SCHEMBL1127328,
4-phenylpyrrole-2-carboxylic acid,
USTKWYVBYDXQPG-UHFFFAOYSA-N,
MFCD13190114,
ZINC38478325,
AKOS006335324,
AB69788,
F2167-0171,
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| Complexity | 211 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 187.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 187.198g/mol |
| Monoisotopic Mass | 187.063g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 53.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
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