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
Canonical 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
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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