1-hydroxy-2-phenyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazol-4-one

• ChemBase ID: 74113
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: n1c(c2ccccc2)n(c2c1C(=O)CCC2)O
• Canonical SMILES: O=C1CCCc2c1nc(n2O)c1ccccc1
• InChI: InChI=1S/C13H12N2O2/c16-11-8-4-7-10-12(11)14-13(15(10)17)9-5-2-1-3-6-9/h1-3,5-6,17H,4,7-8H2
• InChIKey: FEWDXGMBVQULLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-2-phenyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazol-4-one
• IUPAC Traditional name: 1-hydroxy-2-phenyl-6,7-dihydro-5H-1,3-benzodiazol-4-one
• Synonyms: 1-Hydroxy-2-phenyl-4,5,6,7-tetrahydrobenzimidazol-4-one

Database IDs

• MDL Number: MFCD00168418
• PubChem SID: 162039032
• PubChem CID: 727263

CALCULATED PROPERTIES

• Acid pKa: 9.582831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.664359
• LogD (pH = 7.4): 1.6619722
• Log P: 1.6650639
• Molar Refractivity: 75.2179 cm^3
• Polarizability: 24.712067 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247-257°C

Safety Information

• Storage Warning: Irritant