| CAS Number | 953717-09-4 |
| Catalog Number | AG019LMG |
| Chemical Name | 2,5-dimethyl-1-[(pyridin-2-yl)methyl]-1H-pyrrole-3-carboxylic acid |
| IUPAC Name | 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylic acid |
| InChI | InChI=1S/C13H14N2O2/c1-9-7-12(13(16)17)10(2)15(9)8-11-5-3-4-6-14-11/h3-7H,8H2,1-2H3,(H,16,17) |
| InChI Key | JUKMTKLRGDLEGF-UHFFFAOYSA-N |
| MDL Number | MFCD09733560 |
| Molecular Formula | C13H14N2O2 |
| Molecular Weight | 230.2625 |
| SMILES | CC1N(CC2=NC=CC=C2)C(C)=C(C(O)=O)C=1 |
| Synonyms | 2,5-dimethyl-1-(pyridin-2-ylmethyl)-1H-pyrrole-3-carboxylic acid,
953717-09-4,
AC1Q2HQO,
SCHEMBL14886593,
CTK7I6994,
2,5-dimethyl-1-(2-pyridinylmethyl)-1H-Pyrrole-3-carboxylic acid,
ZINC12526558,
AKOS000139603,
MCULE-6351067515,
NE24730,
FT-0705007,
EN300-31774,
|
| Complexity | 283 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 230.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 230.267g/mol |
| Monoisotopic Mass | 230.106g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
Lot Number