| CAS Number | 2096342-16-2 |
| Catalog Number | AG01EHCL |
| Chemical Name | 2-(N-Methylaminomethyl)-5-nitrophenylboronic acid, pinacol ester |
| IUPAC Name | N-methyl-1-[4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine |
| InChI | InChI=1S/C14H21BN2O4/c1-13(2)14(3,4)21-15(20-13)12-8-11(17(18)19)7-6-10(12)9-16-5/h6-8,16H,9H2,1-5H3 |
| InChI Key | RPKVATDWUMOWOI-UHFFFAOYSA-N |
| MDL Number | MFCD22205814 |
| Molecular Formula | C14H21BN2O4 |
| Molecular Weight | 292.1385 |
| SMILES | CNCc1ccc(cc1B1OC(C(O1)(C)C)(C)C)[N+](=O)[O-] |
| Synonyms | 2-(N-Methylaminomethyl)-5-nitrophenylboronic acid, pinacol ester,
2096342-16-2,
N-Methyl-1-(4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine,
MFCD22205814,
ZINC169978505,
B-9574,
N/A,
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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 | 292.159g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 292.142g/mol |
| Monoisotopic Mass | 292.159g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 76.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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