(2E)-3-hydroxy-2-(1H-imidazol-2-yl)-1-phenylprop-2-en-1-one

• ChemBase ID: 253041
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: C(=C\O)(\c1ncc[nH]1)/C(=O)c1ccccc1
• Canonical SMILES: O/C=C(/C(=O)c1ccccc1)\c1ncc[nH]1
• InChI: InChI=1S/C12H10N2O2/c15-8-10(12-13-6-7-14-12)11(16)9-4-2-1-3-5-9/h1-8,15H,(H,13,14)/b10-8-
• InChIKey: MCRUOLGRSWKOAC-NTMALXAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-hydroxy-2-(1H-imidazol-2-yl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-3-hydroxy-2-(1H-imidazol-2-yl)-1-phenylprop-2-en-1-one
• Synonyms: (2E)-3-hydroxy-2-(1H-imidazol-2-yl)-1-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD08691312
• PubChem SID: 164308951
• PubChem CID: 5692103

CALCULATED PROPERTIES

• Acid pKa: 7.7882223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3572531
• LogD (pH = 7.4): 1.4609517
• Log P: 1.6239365
• Molar Refractivity: 59.9703 cm^3
• Polarizability: 22.761463 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.81

Product Information

• Purity: 95%