| CAS Number | 1260898-57-4 |
| Catalog Number | AG00HIVC(AGN-PC-0WCEJH) |
| Chemical Name | t-Butyl 4-(3-bromo-2-cyanophenyl)piperazine-1-carboxylate |
| IUPAC Name | tert-butyl 4-(3-bromo-2-cyanophenyl)piperazine-1-carboxylate |
| InChI | InChI=1S/C16H20BrN3O2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)14-6-4-5-13(17)12(14)11-18/h4-6H,7-10H2,1-3H3 |
| InChI Key | JIAQPOMQFNJYDQ-UHFFFAOYSA-N |
| MDL Number | MFCD11041632 |
| Molecular Formula | C16H20BrN3O2 |
| Molecular Weight | 366.2529 |
| SMILES | N#Cc1c(Br)cccc1N1CCN(CC1)C(=O)OC(C)(C)C |
| Synonyms | 1260898-57-4,
tert-Butyl 4-(3-bromo-2-cyanophenyl)-piperazine-1-carboxylate,
T-BUTYL 4-(3-BROMO-2-CYANOPHENYL)PIPERAZINE-1-CARBOXYLATE,
KM4023,
MFCD11041632,
ZINC95081639,
AKOS026672580,
tert-Butyl 4-(3-bromo-2-cyanophenyl)piperazine-1-carboxylate,
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| Complexity | 446 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 365.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 366.259g/mol |
| Monoisotopic Mass | 365.074g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 56.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number