1-[(E)-{[5-(4-bromophenyl)-1,3-oxazol-2-yl]methylidene}amino]imidazolidine-2,4-dione sodium

• ChemBase ID: 161093
• Molecular Formular: C13H9BrN4NaO3
• Molecular Mass: 372.12933
• Monoisotopic Mass: 370.97557145
• SMILES: C1C(=O)NC(=O)N1/N=C/c1ncc(o1)c1ccc(cc1)Br.[Na]
• Canonical SMILES: O=C1NC(=O)CN1/N=C/c1ncc(o1)c1ccc(cc1)Br.[Na]
• InChI: 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);/b16-6+
• InChIKey: LPJVYINOPBXWDB-FPUQOWELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-{[5-(4-bromophenyl)-1,3-oxazol-2-yl]methylidene}amino]imidazolidine-2,4-dione sodium
• IUPAC Traditional name: 1-[(E)-{[5-(4-bromophenyl)-1,3-oxazol-2-yl]methylidene}amino]imidazolidine-2,4-dione sodium
• Synonyms: 1-[[[5-(4-Bromophenyl)-2-oxazolyl]methylene]amino]-2,4-imidazolidinedione Sodium Salt; EU 4093; Azumolene Sodium Salt

Database IDs

• CAS Number: 105336-14-9
• PubChem SID: 162255228
• PubChem CID: 45038187

CALCULATED PROPERTIES

• Acid pKa: 9.232779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6330562
• LogD (pH = 7.4): 1.6268728
• Log P: 1.6331363
• Molar Refractivity: 76.9551 cm^3
• Polarizability: 29.957056 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Water
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: >230°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A965300

Skeletal muscle relaxant.

REFERENCES

• White, R.L., et al.: J. Med. Chem., 30, 263 (1987)