4-(2-(1,3-Dioxoisoindolin-2-yl)ethoxy)phenylboronic acid, pinacol ester - ≥96% , CAS No.957061-09-5

CAS: 957061-09-5 Cat. No.: D188744 Molecular Weight: 393.2

GRADE & PURITY ≥96%

Synonyms

4-[2-(Phthalimid-1-yl)ethoxy]benzeneboronic acid, pinacol ester | 4-(2-(1,3-Dioxoisoindolin-2-yl)ethoxy)phenylboronic acid, pinacol ester | AKOS015999476 | 2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]isoindole-1,3-dione | 2-(2-(4-(4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-[2-(Phthalimid-1-yl)ethoxy]benzeneboronic acid, pinacol ester | 4-(2-(1, 3-Dioxoisoindolin-2-yl)ethoxy)phenylboronic acid, pinacol ester | AKOS015999476 | 2-[2-[4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenoxy]ethyl]isoindole-1, 3-dione | 2-(2-(4-(4

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)OCCN3C(=O)C4=CC=CC=C4C3=O
• IUPAC Name: 2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]isoindole-1,3-dione
• InChIKey: KTVTYHREIHAMSB-UHFFFAOYSA-N
• INCHI: 1S/C22H24BNO5/c1-21(2)22(3,4)29-23(28-21)15-9-11-16(12-10-15)27-14-13-24-19(25)17-7-5-6-8-18(17)20(24)26/h5-12H,13-14H2,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)OCCN3C(=O)C4=CC=CC=C4C3=O
• Molecular Weight: 393.2
• Reaxy-Rn: 62421804
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=62421804&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles Phenoxy compounds Phenol ethers Alkyl aryl ethers N-substituted carboxylic acid imides Dioxaborolanes Boronic acid esters Tertiary amines Amino acids and derivatives Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - Boronic acid ester - Carboxylic acid imide - 1,3,2-dioxaborolane - Amino acid or derivatives - Boronic acid derivative - Tertiary amine - Oxacycle - Carboxylic acid derivative - Azacycle - Organic metalloid salt - Ether - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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

Chemical and Physical Properties

• Molecular Weight: 393.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 393.175 Da
• Monoisotopic Mass: 393.175 Da
• Topological Polar Surface Area: 65.099 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 603.000
• 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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