| CAS Number | 1036441-42-5 |
| Catalog Number | AG01A7M0 |
| Chemical Name | 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-methylbenzoic acid |
| IUPAC Name | 2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoic acid |
| InChI | InChI=1S/C14H15NO2/c1-9-4-7-13(12(8-9)14(16)17)15-10(2)5-6-11(15)3/h4-8H,1-3H3,(H,16,17) |
| InChI Key | UPJXJUMMLBLTDO-UHFFFAOYSA-N |
| MDL Number | MFCD11123432 |
| Molecular Formula | C14H15NO2 |
| Molecular Weight | 229.2744 |
| SMILES | CC1N(C2=C(C(O)=O)C=C(C)C=C2)C(C)=CC=1 |
| Synonyms | 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-methylbenzoic acid,
1036441-42-5,
AC1Q2JJD,
CTK6B6471,
ZINC21519496,
AKOS009162713,
MCULE-6286806029,
NE28180,
EN300-59122,
Z1259041016,
|
| Complexity | 282 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 229.11g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 229.279g/mol |
| Monoisotopic Mass | 229.11g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number