diphenyl-4H-imidazole-2,5-diol

• ChemBase ID: 103219
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: OC1=NC(c2ccccc2)(c2ccccc2)C(=N1)O
• Canonical SMILES: OC1=NC(=NC1(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
• InChIKey: CXOFVDLJLONNDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl-4H-imidazole-2,5-diol
• IUPAC Traditional name: sodium diphenylhydantoinate
• Synonyms: Aleviatin; Dantoine; Diphantoin; Epamin; Fenylepsin; Zentropil; 5,5-Diphenyl-2,4-imidazolidinedione; Phenytoin; 5,5-DIPHENYLHYDANTOIN

Database IDs

• CAS Number: 57-41-0
• EC Number: 200-328-6
• PubChem SID: 162090551
• PubChem CID: 1775

CALCULATED PROPERTIES

• Acid pKa: 3.984243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8763506
• LogD (pH = 7.4): 0.21208316
• Log P: 3.4013252
• Molar Refractivity: 71.2257 cm^3
• Polarizability: 27.033718 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295-298

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:22-45
• Safety Statements: S:28-36/37/39-45-53
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

Product Information

• Purity: ≥99%

DETAILS

MP Biomedicals - 02150974

Free Acid
Crystalline
Purity: 99+%