| CAS Number | 116404-23-0 |
| Catalog Number | AG01BDX1(AGN-PC-00L5OU) |
| Chemical Name | 1-[(4-Bromophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid |
| IUPAC Name | 1-[(4-bromophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid |
| InChI | InChI=1S/C12H12BrNO3/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15/h1-4,10H,5-7H2,(H,16,17) |
| InChI Key | HIHCMWIQHUQLBO-UHFFFAOYSA-N |
| MDL Number | MFCD17154360 |
| Molecular Formula | C12H12BrNO3 |
| Molecular Weight | 298.1326 |
| SMILES | OC(C1N(CC2=CC=C(Br)C=C2)C(=O)CC1)=O |
| Synonyms | 1-[(4-bromophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid,
116404-23-0,
SCHEMBL17940653,
AKOS012169849,
MCULE-9342866984,
NE33722,
Z1849013433,
|
| Complexity | 313 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 297g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 298.136g/mol |
| Monoisotopic Mass | 297g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 57.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number