| CAS Number | 1881290-94-3 |
| Catalog Number | AG00I22H(AGN-PC-0WQZ5K) |
| Chemical Name | 4-(4-BOC-Piperazino)methyl-2-bromo-1-chlorobenzene |
| IUPAC Name | tert-butyl 4-[(3-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate |
| InChI | InChI=1S/C16H22BrClN2O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-14(18)13(17)10-12/h4-5,10H,6-9,11H2,1-3H3 |
| InChI Key | LRECVIRSBBGIAU-UHFFFAOYSA-N |
| MDL Number | MFCD29059775 |
| Molecular Formula | C16H22BrClN2O2 |
| Molecular Weight | 389.7151 |
| SMILES | O=C(N1CCN(CC1)Cc1ccc(c(c1)Br)Cl)OC(C)(C)C |
| Synonyms | 4-(4-BOC-Piperazino)methyl-2-bromo-1-chlorobenzene,
1881290-94-3,
SCHEMBL20570945,
AKOS027351239,
ZINC261493901,
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| Complexity | 381 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 388.055g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 389.718g/mol |
| Monoisotopic Mass | 388.055g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 32.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
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Certificate of Analysis
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