Azumolene Sodium - ≥97% , CAS No.105336-14-9

CAS: 105336-14-9 Cat. No.: A957112 Molecular Weight: 371.12 PubChem CID: 13724090

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(=O)[N-]C(=O)N1N=CC2=NC=C(O2)C3=CC=C(C=C3)Br.[Na+]
• IUPAC Name: sodium;1-[(E)-[5-(4-bromophenyl)-1,3-oxazol-2-yl]methylideneamino]imidazolidin-3-ide-2,4-dione
• InChIKey: PHJRJPWBPXLNAJ-FPUQOWELSA-M
• INCHI: 1S/C13H9BrN4O3.Na/c14-9-3-1-8(2-4-9)10-5-15-12(21-10)6-16-18-7-11(19)17-13(18)20;/h1-6H,7H2,(H,17,19,20);/q;+1/p-1/b16-6+
• Isomeric SMILES: C1C(=O)[N-]C(=O)N1/N=C/C2=NC=C(O2)C3=CC=C(C=C3)Br.[Na+]
• PubChem CID: 13724090
• Molecular Weight: 371.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: Hydantoins Alpha amino acids and derivatives 2,5-disubstituted oxazoles Bromobenzenes Aryl bromides Semicarbazides Heteroaromatic compounds Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Organic metal halides Carbene-type 1,3-dipolar compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic sodium salts Organic zwitterions Organobromides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - Hydantoin - Alpha-amino acid or derivatives - 2,5-disubstituted 1,3-oxazole - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Heteroaromatic compound - Imidazolidine - Semicarbazide - Carbonic acid derivative - Carbene-type 1,3-dipolar compound - Organic alkali metal salt - Organic 1,3-dipolar compound - Organic metal halide - Carboxylic acid derivative - Oxacycle - Azacycle - Organic sodium salt - Organohalogen compound - Organobromide - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic zwitterion - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions 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: 371.120 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 369.968 Da
• Monoisotopic Mass: 369.968 Da
• Topological Polar Surface Area: 76.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 457.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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