3-Carboxyphenylboronic acid pinacol ester - ≥98% , CAS No.269409-73-6

CAS: 269409-73-6 Cat. No.: C120001 Molecular Weight: 248.08 EC Number: 671-852-4

GRADE & PURITY ≥98%

Synonyms

AC-2891 | AKOS015915430 | AM20050468 | DTXSID10370423 | AS-2286 | HY-W003049 | MFCD03411930 | Z1741960619 | 3-BORONOBENZOIC ACID PINACOL ESTER | BENZOIC ACID, 3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)- | T3162 | 2-(3-Carboxyphenyl)-4,4,5,5-tetrameth

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-2891 | AKOS015915430 | AM20050468 | DTXSID10370423 | AS-2286 | HY-W003049 | MFCD03411930 | Z1741960619 | 3-BORONOBENZOIC ACID PINACOL ESTER | BENZOIC ACID, 3-(4, 4, 5, 5-TETRAMETHYL-1, 3, 2-DIOXABOROLAN-2-YL)- | T3162 | 2-(3-Carboxyphenyl)-4, 4, 5, 5-tetrameth

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192631
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192631
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)O
• IUPAC Name: 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• InChIKey: OPWAPCOSDAFWFB-UHFFFAOYSA-N
• INCHI: 1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)10-7-5-6-9(8-10)11(15)16/h5-8H,1-4H3,(H,15,16)
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)O
• WGK Germany: 3
• Molecular Weight: 248.08
• Reaxy-Rn: 14212843
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14212843&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Organic metalloid salt - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Organoboron compound - Organooxygen compound - Organic salt - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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(non-human)

dac D-alanyl-D-alanine carboxypeptidase (132 Activities)

Discover Target: dac

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 206-210°C
• Molecular Weight: 248.080 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 248.122 Da
• Monoisotopic Mass: 248.122 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 324.000
• 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

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