| CAS Number | 2096333-77-4 |
| Catalog Number | AG01EHJ6 |
| Chemical Name | 2-Chloro-5-(pyrrolidinomethyl)phenylboronic acid, pinacol ester |
| IUPAC Name | 1-[[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine |
| InChI | InChI=1S/C17H25BClNO2/c1-16(2)17(3,4)22-18(21-16)14-11-13(7-8-15(14)19)12-20-9-5-6-10-20/h7-8,11H,5-6,9-10,12H2,1-4H3 |
| InChI Key | XYDVYFKEKQXAMP-UHFFFAOYSA-N |
| MDL Number | MFCD18783189 |
| Molecular Formula | C17H25BClNO2 |
| Molecular Weight | 321.6499 |
| SMILES | Clc1ccc(cc1B1OC(C(O1)(C)C)(C)C)CN1CCCC1 |
| Synonyms | 2-Chloro-5-(pyrrolidinomethyl)phenylboronic acid, pinacol ester,
2096333-77-4,
1-(4-Chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)pyrrolidine,
MFCD18783189,
AKOS027351465,
ZINC169936764,
A-3218,
ncas2016,
N/A,
|
| Complexity | 382 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 321.167g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 321.652g/mol |
| Monoisotopic Mass | 321.167g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 21.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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