3-Nitrophenylboronic Acid Pinacol Ester
Product Information
Molecular Formula
C12H16NO4B
Molecular Weight
249.07
Description
3-Nitrophenylboronic Acid Pinacol Ester (CAS# 68716-48-3) is used in the preparation of [(pyrimidoindolyl)phenyl]benzamide derivatives and analogs as Janus kinase inhibitors.
Synonyms
4,4,5,5-tetramethyl-2-(3-nitrophenyl)-1,3,2-dioxaborolane; 4,4,5,5-tetramethyl-2-(3-nitrophenyl)-1,3,2-dioxaborolane
IUPAC Name
4,4,5,5-tetramethyl-2-(3-nitrophenyl)-1,3,2-dioxaborolane
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H16BNO4/c1-11(2)12(3,4)18-13(17-11)9-6-5-7-10(8-9)14(15)16/h5-8H,1-4H3
InChI Key
JWEAFTZTLIGAQU-UHFFFAOYSA-N
Boiling Point
351.7 °C at 760 mmHg
Melting Point
76-80 °C (lit.)
Flash Point
Not applicable
Purity
97 %
Density
1.14 g/cm3
Storage
2-8 °C
LogP
2.41720
Safety Information
Hazards
H315 - H319 - H335
Precautionary Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
249.1172382 g/mol
Monoisotopic Mass
249.1172382 g/mol
Topological Polar Surface Area
64.3Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
324
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| CN-111574426-A | Diamine monomer containing isoindigo structure and black polyimide synthesized from diamine monomer | 2020-05-27 |
| CN-113302186-A | Nitration | 2018-10-26 |
| EP-3717464-B1 | Nitration | 2018-10-26 |
| JP-2022505577-A | Nitroization | 2018-10-26 |
| US-2022009875-A1 | Nitration | 2018-10-26 |
| CN-109694382-B | Method for preparing arylboronic acid ester at room temperature | 2017-10-23 |
| CN-111278827-A | Mutant isocitrate dehydrogenase inhibitors, compositions and methods thereof | 2017-07-24 |
| KR-20200067129-A | Mutant isocitrate dehydrogenase inhibitor and composition and method for preparing the same | 2017-07-24 |
| US-2020140444-A1 | Inhibitors of mutant isocitrate dehydrogenases and compositions and methods thereof | 2017-07-24 |
| JP-2020530443-A | Inhibitors of mutant isocitrate dehydrogenase, their compositions, and methods | 2017-07-24 |
