| CAS Number | 2096331-37-0 |
| Catalog Number | AG01EHBB(AGN-PC-3H45GO) |
| Chemical Name | 3-Chloro-4-(4-methylpiperazinomethyl)phenylboronic acid, pinacol ester |
| IUPAC Name | 1-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpiperazine |
| InChI | InChI=1S/C18H28BClN2O2/c1-17(2)18(3,4)24-19(23-17)15-7-6-14(16(20)12-15)13-22-10-8-21(5)9-11-22/h6-7,12H,8-11,13H2,1-5H3 |
| InChI Key | NNCXAKUJVOAXGY-UHFFFAOYSA-N |
| MDL Number | MFCD19237216 |
| Molecular Formula | C18H28BClN2O2 |
| Molecular Weight | 350.6911 |
| SMILES | CN1CCN(CC1)Cc1ccc(cc1Cl)B1OC(C(O1)(C)C)(C)C |
| Synonyms | 2096331-37-0,
3-Chloro-4-(4-methylpiperazinomethyl)phenylboronic acid, pinacol ester,
1-(2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)-4-methylpiperazine,
MFCD19237216,
AKOS027362085,
ZINC169951865,
A-2914,
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| Complexity | 425 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 350.193g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 350.694g/mol |
| Monoisotopic Mass | 350.193g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 24.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number