| CAS Number | 2061979-51-7 |
| Catalog Number | AG01FS8B(AGN-PC-3H601G) |
| Chemical Name | Benzyl 4-((3-bromophenoxy)methyl)piperidine-1-carboxylate |
| IUPAC Name | benzyl 4-[(3-bromophenoxy)methyl]piperidine-1-carboxylate |
| InChI | InChI=1S/C20H22BrNO3/c21-18-7-4-8-19(13-18)24-14-17-9-11-22(12-10-17)20(23)25-15-16-5-2-1-3-6-16/h1-8,13,17H,9-12,14-15H2 |
| InChI Key | NTNMUFWGNSTGRG-UHFFFAOYSA-N |
| MDL Number | MFCD30609583 |
| Molecular Formula | C20H22BrNO3 |
| Molecular Weight | 404.2976 |
| SMILES | Brc1cccc(c1)OCC1CCN(CC1)C(=O)OCc1ccccc1 |
| Synonyms | Benzyl 4-((3-bromophenoxy)methyl)piperidine-1-carboxylate,
2061979-51-7,
KS-00000U6B,
ZINC642805877,
AK668760,
DS-19907,
|
| Complexity | 406 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 403.07831g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 404.3g/mol |
| Monoisotopic Mass | 403.07831g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 38.8Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.7 |
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Certificate of Analysis
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