3-Ethoxycarbonylphenylboronic Acid
Product Information
Molecular Formula
C9H11O4B
Molecular Weight
193.99
Description
Reactant for: Palladium-catalyzed Suzuki-Miyaura coupling; Palladium-catalyzed arylation of aldehydes; Reductive cross coupling reactions; Preparation of β3-adrenergic receptor agonist; Transmetalation reactions.
Synonyms
(3-ethoxycarbonylphenyl)boronic acid; (3-ethoxycarbonylphenyl)boronic acid
IUPAC Name
(3-ethoxycarbonylphenyl)boronic acid
SMILES
B(C1=CC(=CC=C1)C(=O)OCC)(O)O
InChI
InChI=1S/C9H11BO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6,12-13H,2H2,1H3
InChI Key
REHVCPNQQBDOJJ-UHFFFAOYSA-N
Boiling Point
368.4 °C at 760 mmHg
Melting Point
135-139 °C (lit.)
Flash Point
Not applicable
Purity
≥ 95 %
Density
1.21 g/cm3
LogP
-0.45690
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
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
194.0750390 g/mol
Monoisotopic Mass
194.0750390 g/mol
Topological Polar Surface Area
66.8Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
195
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-112939943-A | Benzimidazole compound, preparation method thereof and application of benzimidazole compound in preparation of iron death inhibitor | 2021-01-25 |
| WO-2021242753-A1 | Mitochondrial targeting compounds for the treatment of associated diseases | 2020-05-26 |
| CN-113683598-A | Immunomodulator | 2020-05-18 |
| CN-113493433-A | Benzopyrone derivative capable of being used as GPR35 receptor agonist, preparation method and application thereof | 2020-03-18 |
| WO-2021105906-A1 | Aryl and heteroaryl compounds, and therapeutic uses thereof in conditions associated with the alteration of the activity of galactocerebrosidase | 2019-11-25 |
| TW-202126638-A | BET decomposer | 2019-09-30 |
| US-2021053917-A1 | Novel thyromimetics | 2019-03-01 |
| WO-2020180624-A1 | Novel thyromimetics | 2019-03-01 |
| CA-3130371-A1 | Novel thyromimetics | 2019-03-01 |
| AU-2020232205-A1 | Novel thyromimetics | 2019-03-01 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 21378917 | 2009-09-01 | Metal-free carbon-carbon bond-forming reductive coupling between boronic acids and tosylhydrazones | Nature chemistry |
| 18983140 | 2008-11-27 | Discovery of boronic acids as novel and potent inhibitors of fatty acid amide hydrolase | Journal of medicinal chemistry |
