| CAS Number | 1156845-33-8 |
| Catalog Number | AG019S7J |
| Chemical Name | 1-(4-Bromo-2-methylbenzoyl)piperidine-3-carboxylic acid |
| IUPAC Name | 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid |
| InChI | InChI=1S/C14H16BrNO3/c1-9-7-11(15)4-5-12(9)13(17)16-6-2-3-10(8-16)14(18)19/h4-5,7,10H,2-3,6,8H2,1H3,(H,18,19) |
| InChI Key | DALHCVVGQKBRGC-UHFFFAOYSA-N |
| MDL Number | MFCD12491121 |
| Molecular Formula | C14H16BrNO3 |
| Molecular Weight | 326.1857 |
| SMILES | CC1=C(C(N2CC(C(O)=O)CCC2)=O)C=CC(Br)=C1 |
| Synonyms | 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylic acid,
1156845-33-8,
AKOS005896196,
MCULE-5887232731,
NE27358,
EN300-92066,
Z1263775175,
1-[(4-bromo-2-methylphenyl)carbonyl]piperidine-3-carboxylic acid,
|
| Complexity | 361 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 325.031g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 326.19g/mol |
| Monoisotopic Mass | 325.031g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 57.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number