| CAS Number | 89776-57-8 |
| Catalog Number | AG00IFTN(AGN-PC-0WANH5) |
| Chemical Name | 1,2-Dimethyl-1H-pyrrole-3-carboxylic acid |
| IUPAC Name | 1,2-dimethylpyrrole-3-carboxylic acid |
| InChI | InChI=1S/C7H9NO2/c1-5-6(7(9)10)3-4-8(5)2/h3-4H,1-2H3,(H,9,10) |
| InChI Key | ZQJODLRWWIIHDM-UHFFFAOYSA-N |
| MDL Number | MFCD19230065 |
| Molecular Formula | C7H9NO2 |
| Molecular Weight | 139.1519 |
| SMILES | C(=O)(O)c1c(C)n(cc1)C |
| Synonyms | 1,2-dimethyl-1H-pyrrole-3-carboxylic acid,
89776-57-8,
1,2-dimethylpyrrole-3-carboxylic acid,
SCHEMBL4562515,
ZQJODLRWWIIHDM-UHFFFAOYSA-N,
ALBB-021978,
MFCD19230065,
ZINC72109530,
AKOS006381810,
DS-8826,
AK164868,
ST24036722,
1H-pyrrole-3-carboxylic acid, 1,2-dimethyl-,
Y-8078,
Z1981870462,
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| Complexity | 147 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 139.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 139.154g/mol |
| Monoisotopic Mass | 139.063g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
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Certificate of Analysis
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