1-[(E)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino](2,4,5-13C3)imidazolidine-2,4-dione

• ChemBase ID: 165398
• Molecular Formular: C14H10N4O5
• Molecular Mass: 317.23096451
• Monoisotopic Mass: 317.07518395
• SMILES: [13CH2]1[13C](=O)N[13C](=O)N1/N=C/c1ccc(o1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=[13C]1[13CH2]N([13C](=O)N1)/N=C/c1ccc(o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7+/i8+1,13+1,14+1
• InChIKey: OZOMQRBLCMDCEG-VFVCCWAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino](2,4,5-^1^3C₃)imidazolidine-2,4-dione
• IUPAC Traditional name: 1-[(E)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino](2,4,5-^1^3C₃)imidazolidine-2,4-dione
• Synonyms: 1-[[[5-(4-Nitrophenyl)-2-furanyl]methylene]amino]-2,4-imidazolidinedione-13C3; Dantrium-13C3; Dantrolene-13C3

Database IDs

• CAS Number: 1185234-99-4
• PubChem SID: 162259531
• PubChem CID: 46780561

CALCULATED PROPERTIES

• Acid pKa: 9.233154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2564061
• LogD (pH = 7.4): 1.2502273
• Log P: 1.2564855
• Molar Refractivity: 78.8745 cm^3
• Polarizability: 29.878029 Å^3
• Polar Surface Area: 120.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol (Sparingly)
• Apperance: Yellow Solid
• Melting Point: 270-274°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D185002

A labelled muscle relaxant (skeletal). Used in the treatment of malignant hyperthermia.

REFERENCES

• Ellis, K.O., et al.: J. Pharm. Sci., 69, 327 (1980)
• Harrison, G.G., et al.: Brit. J. Anaesth., 60, 279 (1980)