| CAS Number | 926187-34-0 |
| Catalog Number | AG019N77 |
| Chemical Name | 1-(3-Isopropylphenyl)-2,5-dimethyl-1h-pyrrole-3-carboxylic acid |
| IUPAC Name | 2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxylic acid |
| InChI | InChI=1S/C16H19NO2/c1-10(2)13-6-5-7-14(9-13)17-11(3)8-15(12(17)4)16(18)19/h5-10H,1-4H3,(H,18,19) |
| InChI Key | TVQFJCJJCMXIQL-UHFFFAOYSA-N |
| MDL Number | MFCD08442868 |
| Molecular Formula | C16H19NO2 |
| Molecular Weight | 257.3276 |
| SMILES | CC(C1=CC(N2C(C)=C(C(O)=O)C=C2C)=CC=C1)C |
| Synonyms | 2,5-dimethyl-1-[3-(propan-2-yl)phenyl]-1H-pyrrole-3-carboxylic acid,
1-(3-isopropylphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid,
926187-34-0,
AC1Q1OGJ,
CTK6A5453,
ZINC21952232,
AKOS000125522,
MCULE-8150961704,
NE37116,
EN300-39573,
Z406679922,
|
| Complexity | 329 |
| 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 |
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Certificate of Analysis
Lot Number