| CAS Number | 1274929-77-9 |
| Catalog Number | AG01A3ZN(AGN-PC-0WOFC0) |
| Chemical Name | 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methoxybenzoic acid |
| IUPAC Name | 3-(2,5-dimethylpyrrol-1-yl)-4-methoxybenzoic acid |
| InChI | InChI=1S/C14H15NO3/c1-9-4-5-10(2)15(9)12-8-11(14(16)17)6-7-13(12)18-3/h4-8H,1-3H3,(H,16,17) |
| InChI Key | XDAHKNCENUBZIM-UHFFFAOYSA-N |
| MDL Number | MFCD19182777 |
| Molecular Formula | C14H15NO3 |
| Molecular Weight | 245.2738 |
| SMILES | COC1=C(N2C(C)=CC=C2C)C=C(C(O)=O)C=C1 |
| Synonyms | 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methoxybenzoic acid,
1274929-77-9,
ZINC82657322,
AKOS006250593,
NE27860,
|
| Complexity | 297 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 245.105g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 245.278g/mol |
| Monoisotopic Mass | 245.105g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 51.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
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Certificate of Analysis
Lot Number