3-(Hydroxymethyl)phenylboronic Acid (contains varying amounts of Anhydride) - ≥97% , CAS No.87199-15-3

CAS: 87199-15-3 Cat. No.: H101092 Molecular Weight: 151.96 EC Number: 672-931-6

GRADE & PURITY ≥97%

Synonyms

BCP23407 | 3-(Hydroxymethyl)benzeneboronic Acid | 3-(hydroxymethyl)phenyl boronic acid | 3-(Hydroxymethyl)phenylboronic acid | 3-(hydroxymethyl)-phenylboronic acid | 3-(hydroxymethyl)phenyl-boronic acid | AKOS005258144 | AM20041277 | SCHEMBL8832 | 3-(hydr

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

application：

Reactant involved in:

Copper-mediated trifluoromethylation

Copper-catalyzed transformations from arylboronic acids in water

Mitsunobu, Suzuki, and amidation reactions with hydroxyphenylamino bromopyrazinecarboxylate

Reactant involved in the synthesis of biologically active molecules including:

Mycobacterium tuberculosis H37Rv chorismate mutase inhibitors via Suzuki coupling reactions

HIV protease inhibitors with antiviral activity against drug-resistant viruses

Pyrrole derivatives for use as PDE4B inhibitors

Specifications

Synonyms

BCP23407 | 3-(Hydroxymethyl)benzeneboronic Acid | 3-(hydroxymethyl)phenyl boronic acid | 3-(Hydroxymethyl)phenylboronic acid | 3-(hydroxymethyl)-phenylboronic acid | 3-(hydroxymethyl)phenyl-boronic acid | AKOS005258144 | AM20041277 | SCHEMBL8832 | 3-(hydr

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488192640
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192640
• Canonical Smiles: B(C1=CC(=CC=C1)CO)(O)O
• IUPAC Name: [3-(hydroxymethyl)phenyl]boronic acid
• InChIKey: HGTDLKXUWVKLQX-UHFFFAOYSA-N
• INCHI: 1S/C7H9BO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9-11H,5H2
• Isomeric SMILES: B(C1=CC(=CC=C1)CO)(O)O
• WGK Germany: 3
• Molecular Weight: 151.96
• Reaxy-Rn: 8832019
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8832019&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyl alcohols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: Boronic acids Organic metalloid salts Primary alcohols Organoboron compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alcohol - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organoboron compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PTGER3 Tclin Prostanoid EP3 receptor (1985 Activities)

Discover Target: PTGER3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water.
• Melt Point(°C): 99 °C
• Molecular Weight: 151.960 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 152.064 Da
• Monoisotopic Mass: 152.064 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 118.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

XLogP3

References

1. Kaicheng Zhang, Ming Yan, Yue Li, Faguang Ma, Yilin Wu.  (2023)  Precise identification and ultrafast transport of specific molecules with nanofluid-functionalized imprinted membrane.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:36871464] [10.1016/j.jhazmat.2023.131134]

2. Kaicheng Zhang, Yue Li, Zequan Diao, Hang Cui, Faguang Ma, Ming Yan, Yilin Wu.  (2023)  Precise identification and transport of specific molecules through framework-functionalized membranes with multiple binding sites.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2022.121327]

3. Yongjie Dong, Siqi Chen, Piao Ning, Ka Lu, Song Ma, Yingjie Wang, Shaoyu Lü.  (2021)  Phosphate enhanced self-healing property of phenylborate-based hydrogel at neutral environment.  POLYMER,      [PMID:] [10.1016/j.polymer.2021.123749]