[4-(2,5-dioxoimidazolidin-4-yl)phenyl]boronic Acid - ≥95% , CAS No.1030287-04-7

CAS: 1030287-04-7 Cat. No.: D996894 PubChem CID: 2792794

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)C2C(=O)NC(=O)N2)(O)O
• IUPAC Name: [4-(2,5-dioxoimidazolidin-4-yl)phenyl]boronic acid
• InChIKey: SBVZPLAXWAZNFU-UHFFFAOYSA-N
• INCHI: 1S/C9H9BN2O4/c13-8-7(11-9(14)12-8)5-1-3-6(4-2-5)10(15)16/h1-4,7,15-16H,(H2,11,12,13,14)
• Isomeric SMILES: B(C1=CC=C(C=C1)C2C(=O)NC(=O)N2)(O)O
• PubChem CID: 2792794

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins
              • Level8 Phenylhydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones - Hydantoins
• Direct Parent: Phenylhydantoins
• Alternative Parents: Phenylimidazolidines Alpha amino acids and derivatives 5-monosubstituted hydantoins N-acyl ureas Benzene and substituted derivatives Dicarboximides Boronic acids Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylhydantoin - Phenylimidazolidine - Alpha-amino acid or derivatives - 5-monosubstituted hydantoin - N-acyl urea - Ureide - Monocyclic benzene moiety - Benzenoid - Dicarboximide - Boronic acid derivative - Boronic acid - Carbonic acid derivative - Urea - Carboxylic acid derivative - Azacycle - Organic metalloid salt - Organoboron compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl 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

Chemical and Physical Properties

• Molecular Weight: 219.990 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 220.066 Da
• Monoisotopic Mass: 220.066 Da
• Topological Polar Surface Area: 98.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 302.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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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