| CAS Number | 861582-85-6 |
| Catalog Number | AG00J53L(AGN-PC-0WC9P2) |
| Chemical Name | 4-formyl-1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid |
| IUPAC Name | 4-formyl-1,2,5-trimethylpyrrole-3-carboxylic acid |
| InChI | InChI=1S/C9H11NO3/c1-5-7(4-11)8(9(12)13)6(2)10(5)3/h4H,1-3H3,(H,12,13) |
| InChI Key | FXVSUGBIKIXSGV-UHFFFAOYSA-N |
| MDL Number | MFCD14281673 |
| Molecular Formula | C9H11NO3 |
| Molecular Weight | 181.1885 |
| SMILES | CC1N(C)C(C)=C(C(O)=O)C=1C=O |
| Synonyms | 4-Formyl-1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid,
861582-85-6,
SCHEMBL15330828,
ALBB-019467,
ZINC3913672,
MFCD14281673,
AKOS002112406,
MCULE-4445332478,
1H-pyrrole-3-carboxylic acid, 4-formyl-1,2,5-trimethyl-,
|
| Complexity | 229 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 181.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 181.191g/mol |
| Monoisotopic Mass | 181.074g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 59.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number