4-methoxycarbonylphenylboronic acid

Name: 4-methoxycarbonylphenylboronic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

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Molecular Formula:

C8H9BO4

Molecular Weight:

179.97

CAS Number:

99768-12-4

Catalog Number:

99768-12-4

Product Information

Molecular Formula:

C8H9BO4

Molecular Weight:

179.97

Description

4-(Methoxycarbonyl)phenylboronic Acid is used in the synthesis and evaluation of several organic compounds including that of 4-Cyclohexylbutyl-N-[(S)-2-oxoazetidin-3-yl]carbamate which is a potent inhibitor of intracellular NAAA activity. Also used in the design and synthesis of BMS-955176 which is a potent, orally active second generation HIV-1 maturation inhibitor.

Synonyms

Methyl 4-boronobenzoate; (4-Carbomethoxyphenyl)boronic Acid; 4-Carbomethoxybenzeneboronic Acid; 4-Methoxycarbonylbenzeneboronic Acid; Methyl p-Boronobenzoate; p-(Methoxycarbonyl)boronic Acid; p-(Methoxycarbonyl)phenylboronic Acid; Benzoic acid, 4-borono-, 1-methyl ester; DTXSID40370259; Methyl 4-(dihydroxyboryl)benzoate; BP-11412; BR-45488; CC-19763

IUPAC Name

(4-methoxycarbonylphenyl)boronic acid

Canonical SMILES

B(C1=CC=C(C=C1)C(=O)OC)(O)O

InChI

InChI=1S/C8H9BO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5,11-12H,1H3

InChI Key

PQCXFUXRTRESBD-UHFFFAOYSA-N

Boiling Point

345.8±44.0 °C (Predicted)

Melting Point

197-200 °C

Flash Point

Not applicable

Purity

> 98 % (HPLC)

Density

1.250±0.10 g/cm³ (Predicted)

Solubility

Slightly soluble in DMSO, Methanol

Appearance

White to yellowish crystal powder

Storage

2-8 °C under inert atmosphere

LogP

-0.84700

Safety Information

Precautionary Statement

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501

Signal Word

Warning

Computed Properties

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

180.0593889 g/mol

Monoisotopic Mass

180.0593889 g/mol

Topological Polar Surface Area

66.8Å²

Heavy Atom Count

Formal Charge

Complexity

175

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
CN-114016060-A	Synthetic method of phenolic compound	2021-11-23
CN-114031486-A	Naphthacene and anthracene phenyl bridged polymer and preparation method thereof	2021-11-12
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CN-113372318-A	Preparation method and device of 7-methoxy-4' -methyl formate flavanone	2021-07-02
CN-113354552-A	Synthetic method of V-type organic ligand, synthesized V-type organic ligand and application thereof	2021-06-30
CN-113200819-A	Antibacterial organic compound and preparation method and application thereof	2021-05-13
CN-112687878-A	Electrochemical device and electronic device	2020-12-25
CN-112538168-A	Iron metal organic framework material based on eight-head ligand, preparation method thereof and hydrogen storage performance research	2020-12-15
CN-112645836-A	Heterogeneous catalyst Cu @ COF-Me-M and preparation method and application thereof	2020-11-04
CN-112048076-A	Ternary supermolecule self-assembly up-conversion gel and preparation method and application thereof	2020-08-31

Literatures

PMID	Publication Date	Title	Journal
20669927	2010-11-11	Medicinal chemistry as a conduit for the modulation of quorum sensing	Journal of medicinal chemistry
21589141	2010-10-31	Dimethyl 4,4'-(pyridine-2,6-diyl)dibenzoate	Acta crystallographica. Section E, Structure reports online
11321305	2001-04-01	Boronic acid fluorophore/beta-cyclodextrin complex sensors for selective sugar recognition in water	Analytical chemistry