(2-Methyl-1-oxoisoindolin-5-yl)boronic acid - ≥95% , CAS No.1190875-38-7

CAS: 1190875-38-7 Cat. No.: M1338286 Molecular Weight: 190.99 PubChem CID: 59568610

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC2=C(C=C1)C(=O)N(C2)C)(O)O
• IUPAC Name: (2-methyl-1-oxo-3H-isoindol-5-yl)boronic acid
• InChIKey: YGHVSQXEGJVZFG-UHFFFAOYSA-N
• INCHI: 1S/C9H10BNO3/c1-11-5-6-4-7(10(13)14)2-3-8(6)9(11)12/h2-4,13-14H,5H2,1H3
• Isomeric SMILES: B(C1=CC2=C(C=C1)C(=O)N(C2)C)(O)O
• PubChem CID: 59568610
• Molecular Weight: 190.99

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Isoindoles Benzenoids Tertiary carboxylic acid amides Tertiary amines Lactams Boronic acids Amino acids and derivatives Organic metalloid salts Azacyclic compounds Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindolone - Isoindole - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Boronic acid derivative - Boronic acid - Carboxamide group - Tertiary amine - Lactam - Carboxylic acid derivative - Azacycle - Organic metalloid salt - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic metalloid moeity - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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: 190.990 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 191.075 Da
• Monoisotopic Mass: 191.075 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 246.000
• 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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