| CAS Number | 1365271-66-4 |
| Catalog Number | AG00HUMC(AGN-PC-0WNW4S) |
| Chemical Name | Methyl 1-(3-bromo-2-cyanophenyl)piperidine-4-carboxylate |
| IUPAC Name | methyl 1-(3-bromo-2-cyanophenyl)piperidine-4-carboxylate |
| InChI | InChI=1S/C14H15BrN2O2/c1-19-14(18)10-5-7-17(8-6-10)13-4-2-3-12(15)11(13)9-16/h2-4,10H,5-8H2,1H3 |
| InChI Key | XSLUWLBWYPMMCH-UHFFFAOYSA-N |
| MDL Number | MFCD21609683 |
| Molecular Formula | C32H51BrN2O6 |
| Molecular Weight | 639.6611 |
| SMILES | COC(=O)C1CCN(CC1)C2=C(C(=CC=C2)Br)C#N |
| Synonyms | Methyl 1-(3-bromo-2-cyanophenyl)piperidine-4-carboxylate,
1365271-66-4,
MFCD21609683,
ZINC95495733,
|
| Complexity | 371 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 322.032g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 323.19g/mol |
| Monoisotopic Mass | 322.032g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 53.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
Lot Number