| CAS Number | 689142-42-5 |
| Catalog Number | AG01AJ2F(AGN-PC-0A9ZC6) |
| Chemical Name | 5-Methyl-2-(pyrrolidin-1-yl)benzoic acid |
| IUPAC Name | 5-methyl-2-pyrrolidin-1-ylbenzoic acid |
| InChI | InChI=1S/C12H15NO2/c1-9-4-5-11(10(8-9)12(14)15)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15) |
| InChI Key | RZFSNMBESKENTH-UHFFFAOYSA-N |
| MDL Number | MFCD16783219 |
| Molecular Formula | C12H15NO2 |
| Molecular Weight | 205.2530 |
| SMILES | O=C(O)C1=CC(C)=CC=C1N2CCCC2 |
| Synonyms | 5-methyl-2-(pyrrolidin-1-yl)benzoic acid,
689142-42-5,
SCHEMBL6643354,
ZINC52981656,
AKOS008152638,
MCULE-1794506200,
NE16091,
EN300-79602,
Z1259340040,
|
| Complexity | 236 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 205.11g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 205.257g/mol |
| Monoisotopic Mass | 205.11g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 40.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number