| CAS Number | 147433-59-8 |
| Catalog Number | AG01C2M9(AGN-PC-0033S6) |
| Chemical Name | 4-(2-methylpropyl)-1H-pyrrole-2-carboxylic acid |
| IUPAC Name | 4-(2-methylpropyl)-1H-pyrrole-2-carboxylic acid |
| InChI | InChI=1S/C9H13NO2/c1-6(2)3-7-4-8(9(11)12)10-5-7/h4-6,10H,3H2,1-2H3,(H,11,12) |
| InChI Key | MXRNPVMRVMPJGU-UHFFFAOYSA-N |
| MDL Number | MFCD20654843 |
| Molecular Formula | C9H13NO2 |
| Molecular Weight | 167.2050 |
| SMILES | CC(CC1C=C(C(O)=O)NC=1)C |
| Synonyms | 4-(2-methylpropyl)-1H-pyrrole-2-carboxylic acid,
147433-59-8,
4-isobutyl-2-pyrrolecarboxylic acid,
ZINC34412413,
AKOS024053896,
Z2327531729,
|
| Complexity | 168 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 167.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 167.208g/mol |
| Monoisotopic Mass | 167.095g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 53.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
Lot Number