5-Hydroxydantrolene - ≥95% , CAS No.52130-25-3

CAS: 52130-25-3 Cat. No.: H1280964 Molecular Weight: 330.25 PubChem CID: 9577331

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CC=C(O2)C=NN3C(C(=O)NC3=O)O)[N+](=O)[O-]
• IUPAC Name: 5-hydroxy-1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione
• InChIKey: PGORTQZSSAZLCK-VIZOYTHASA-N
• INCHI: 1S/C14H10N4O6/c19-12-13(20)17(14(21)16-12)15-7-10-5-6-11(24-10)8-1-3-9(4-2-8)18(22)23/h1-7,13,20H,(H,16,19,21)/b15-7+
• Isomeric SMILES: C1=CC(=CC=C1C2=CC=C(O2)/C=N/N3C(C(=O)NC3=O)O)[N+](=O)[O-]
• PubChem CID: 9577331
• Molecular Weight: 330.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones
• Direct Parent: Hydantoins
• Alternative Parents: Alpha amino acids and derivatives Nitrobenzenes Nitroaromatic compounds Semicarbazones Dicarboximides Furans Heteroaromatic compounds Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Alkanolamines Organic oxoazanium compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydantoin - Alpha-amino acid or derivatives - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Semicarbazone - Benzenoid - Heteroaromatic compound - Dicarboximide - Furan - Semicarbazide - Organic nitro compound - C-nitro compound - Carbonic acid derivative - Oxacycle - Alkanolamine - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
• 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

• Melt Point(°C): 238-270° C (dec.)
• Molecular Weight: 330.250 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 330.06 Da
• Monoisotopic Mass: 330.06 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 554.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1