(5E)-5-[(3-hydroxyphenyl)methylidene]imidazolidine-2,4-dione

• ChemBase ID: 170270
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: C1(=O)/C(=C\c2cc(ccc2)O)/NC(=O)N1
• Canonical SMILES: O=C1NC(=O)/C(=C\c2cccc(c2)O)/N1
• InChI: InChI=1S/C10H8N2O3/c13-7-3-1-2-6(4-7)5-8-9(14)12-10(15)11-8/h1-5,13H,(H2,11,12,14,15)/b8-5+
• InChIKey: HZAHUPKFCIYWHZ-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(3-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
• IUPAC Traditional name: (5E)-5-[(3-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
• Synonyms: 5-(m-Hydroxybenzylidene)hydantoin; 5-[(3-Hydroxyphenyl)methylene]-2,4-imidazolidinedione; NSC 659449; 5-(3'-Hydroxybenzylidene)hydantoin

Database IDs

• CAS Number: 91426-39-0
• PubChem SID: 164226180
• PubChem CID: 5804793

CALCULATED PROPERTIES

• Acid pKa: 8.198515
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.3730783
• LogD (pH = 7.4): 0.31004223
• Log P: 0.37393743
• Molar Refractivity: 53.7084 cm^3
• Polarizability: 19.863247 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Brown Solid
• Melting Point: >290°C dec.

Safety Information

• Storage Condition: -20°C Freezer