| CAS Number | 1305046-45-0 |
| Catalog Number | AG00HS1U(AGN-PC-0WNQGX) |
| Chemical Name | Methyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate |
| IUPAC Name | methyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate |
| InChI | InChI=1S/C12H16BrNO2S/c1-16-12(15)9-2-4-14(5-3-9)7-11-6-10(13)8-17-11/h6,8-9H,2-5,7H2,1H3 |
| InChI Key | MTSBBBDNLHZOKJ-UHFFFAOYSA-N |
| MDL Number | MFCD15489777 |
| Molecular Formula | C12H16BrNO2S |
| Molecular Weight | 318.2299 |
| SMILES | COC(=O)C1CCN(CC1)Cc1scc(c1)Br |
| Synonyms | methyl 1-[(4-bromothiophen-2-yl)methyl]piperidine-4-carboxylate,
1305046-45-0,
ZINC43686917,
AKOS011014817,
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| Complexity | 269 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 317.009g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 318.229g/mol |
| Monoisotopic Mass | 317.009g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 57.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
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Certificate of Analysis
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