| CAS Number | 1156842-50-0 |
| Catalog Number | AG01AFWK |
| Chemical Name | 1-(4-Bromo-2-methylbenzoyl)piperazine |
| IUPAC Name | (4-bromo-2-methylphenyl)-piperazin-1-ylmethanone |
| InChI | InChI=1S/C12H15BrN2O/c1-9-8-10(13)2-3-11(9)12(16)15-6-4-14-5-7-15/h2-3,8,14H,4-7H2,1H3 |
| InChI Key | JPPPZQWQOYPLMW-UHFFFAOYSA-N |
| MDL Number | MFCD12096627 |
| Molecular Formula | C12H15BrN2O |
| Molecular Weight | 283.1643 |
| SMILES | CC1=C(C(N2CCNCC2)=O)C=CC(Br)=C1 |
| Synonyms | 1-(4-bromo-2-methylbenzoyl)piperazine,
1156842-50-0,
SCHEMBL19869975,
ZINC37869087,
NE55507,
|
| Complexity | 253 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 282.037g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 283.169g/mol |
| Monoisotopic Mass | 282.037g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 32.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
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Certificate of Analysis
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