| CAS Number | 486422-70-2 |
| Catalog Number | AG00DL69(AGN-PC-0C17DI) |
| Chemical Name | 4-(4-ethylpiperazin-1-ylsulfonyl)phenylboronic acid |
| IUPAC Name | [4-(4-ethylpiperazin-1-yl)sulfonylphenyl]boronic acid |
| InChI | InChI=1S/C12H19BN2O4S/c1-2-14-7-9-15(10-8-14)20(18,19)12-5-3-11(4-6-12)13(16)17/h3-6,16-17H,2,7-10H2,1H3 |
| InChI Key | XYNOKACGLGJGID-UHFFFAOYSA-N |
| MDL Number | MFCD26397905 |
| Molecular Formula | C12H19BN2O4S |
| Molecular Weight | 298.1663 |
| SMILES | C(C)N1CCN(CC1)S(=O)(=O)C1=CC=C(C=C1)B(O)O |
| Synonyms | 486422-70-2,
4-(4-ethylpiperazin-1-ylsulfonyl)phenylboronic acid,
(4-((4-ethylpiperazin-1-yl)sulfonyl)phenyl)boronic acid,
{4-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}boronic acid,
SCHEMBL2074764,
MFCD26397905,
ZINC170002193,
AM86998,
AS-55354,
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| Complexity | 396 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 298.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 298.164g/mol |
| Monoisotopic Mass | 298.116g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 89.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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