| CAS Number | 923821-08-3 |
| Catalog Number | AG00GUEL |
| Chemical Name | 1-(4-ISOPROPYLPHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID |
| IUPAC Name | 2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylic acid |
| InChI | InChI=1S/C16H19NO2/c1-10(2)13-5-7-14(8-6-13)17-11(3)9-15(12(17)4)16(18)19/h5-10H,1-4H3,(H,18,19) |
| InChI Key | KBDRSEIACOQQCX-UHFFFAOYSA-N |
| MDL Number | MFCD08444867 |
| Molecular Formula | C16H19NO2 |
| Molecular Weight | 257.3276 |
| SMILES | O=C(C1=C(C)N(C2=CC=C(C(C)C)C=C2)C(C)=C1)O |
| Synonyms | 1-(4-isopropylphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid,
923821-08-3,
2,5-dimethyl-1-[4-(propan-2-yl)phenyl]-1H-pyrrole-3-carboxylic acid,
AC1Q1OMF,
CTK6A5099,
ZINC12505643,
AKOS009113553,
MCULE-6819967146,
NE13893,
EN300-27745,
J-503336,
Z228588710,
2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylic acid,
|
| Complexity | 321 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 257.142g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.333g/mol |
| Monoisotopic Mass | 257.142g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number