| CAS Number | 1248674-28-3 |
| Catalog Number | AG00HHTK(AGN-PC-0WNONL) |
| Chemical Name | 1-[(4-Bromothiophen-2-yl)methyl]piperidin-4-one |
| IUPAC Name | 1-[(4-bromothiophen-2-yl)methyl]piperidin-4-one |
| InChI | InChI=1S/C10H12BrNOS/c11-8-5-10(14-7-8)6-12-3-1-9(13)2-4-12/h5,7H,1-4,6H2 |
| InChI Key | NMECHHMDQCQCDU-UHFFFAOYSA-N |
| MDL Number | MFCD16095029 |
| Molecular Formula | C10H12BrNOS |
| Molecular Weight | 274.1774 |
| SMILES | O=C1CCN(CC1)Cc1scc(c1)Br |
| Synonyms | 1-[(4-bromothiophen-2-yl)methyl]piperidin-4-one,
1248674-28-3,
ZINC43687210,
AKOS011013386,
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| Complexity | 214 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 272.982g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 274.176g/mol |
| Monoisotopic Mass | 272.982g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 48.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
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