| CAS Number | 2096997-04-3 |
| Catalog Number | AG01EITQ |
| Chemical Name | 3-Amino-4-(4-BOC-piperazino)phenylboronic acid pinacol ester |
| IUPAC Name | tert-butyl 4-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate |
| InChI | InChI=1S/C21H34BN3O4/c1-19(2,3)27-18(26)25-12-10-24(11-13-25)17-9-8-15(14-16(17)23)22-28-20(4,5)21(6,7)29-22/h8-9,14H,10-13,23H2,1-7H3 |
| InChI Key | BJCRFNHFFQFDEA-UHFFFAOYSA-N |
| MDL Number | MFCD22192424 |
| Molecular Formula | C21H34BN3O4 |
| Molecular Weight | 403.3234 |
| SMILES | O=C(N1CCN(CC1)c1ccc(cc1N)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C |
| Synonyms | 2096997-04-3,
3-Amino-4-(4-BOC-piperazino)phenylboronic acid pinacol ester,
tert-Butyl 4-(2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine-1-carboxylate,
TERT-BUTYL 4-[2-AMINO-4-(TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]PIPERAZINE-1-CARBOXYLATE,
KM3669,
MFCD22192424,
ZINC169977928,
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| Complexity | 583 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 403.264g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 403.33g/mol |
| Monoisotopic Mass | 403.264g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 77.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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