| CAS Number | 953717-57-2 |
| Catalog Number | AG019LMC |
| Chemical Name | 2,5-Dimethyl-1-pyridin-3-yl-1h-pyrrole-3-carboxylic acid |
| IUPAC Name | 2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxylic acid |
| InChI | InChI=1S/C12H12N2O2/c1-8-6-11(12(15)16)9(2)14(8)10-4-3-5-13-7-10/h3-7H,1-2H3,(H,15,16) |
| InChI Key | PMSMVKOSDJTWFT-UHFFFAOYSA-N |
| MDL Number | MFCD09729672 |
| Molecular Formula | C12H12N2O2 |
| Molecular Weight | 216.2359 |
| SMILES | CC1N(C2=CN=CC=C2)C(C)=C(C(O)=O)C=1 |
| Synonyms | 2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrole-3-carboxylic acid,
953717-57-2,
2,5-dimethyl-1-pyridin-3-yl-1H-pyrrole-3-carboxylic acid,
AC1Q2HQC,
CTK7I6985,
ZINC12526562,
AKOS000138564,
MCULE-7837476559,
NE59929,
EN300-31763,
|
| Complexity | 270 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 216.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 216.24g/mol |
| Monoisotopic Mass | 216.09g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number