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

• ChemBase ID: 170269
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: C1(=O)NC(C(=O)N1)Cc1cc(ccc1)O
• Canonical SMILES: O=C1NC(=O)C(N1)Cc1cccc(c1)O
• InChI: InChI=1S/C10H10N2O3/c13-7-3-1-2-6(4-7)5-8-9(14)12-10(15)11-8/h1-4,8,13H,5H2,(H2,11,12,14,15)
• InChIKey: SIDWPXBEWSODDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[(3-hydroxyphenyl)methyl]imidazolidine-2,4-dione
• Synonyms: 5-[(3-Hydroxyphenyl)methyl]-2,4-imidazolidinedione; 5-(3'-Hydroxybenzyl)hydantoin

Database IDs

• CAS Number: 216956-20-6
• PubChem SID: 164226179
• PubChem CID: 3364536

CALCULATED PROPERTIES

• Acid pKa: 9.332148
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.47124135
• LogD (pH = 7.4): 0.4662828
• Log P: 0.47130483
• Molar Refractivity: 52.1399 cm^3
• Polarizability: 20.044006 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Brown Solid
• Melting Point: >196°C