(2E)-2-[(2-hydroxyphenyl)methylidene]-2H,3H,5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-3-one

• ChemBase ID: 230127
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: N12C(=O)/C(=C\c3c(O)cccc3)/N=C1CCCCC2
• Canonical SMILES: O=C1/C(=C\c2ccccc2O)/N=C2N1CCCCC2
• InChI: InChI=1S/C15H16N2O2/c18-13-7-4-3-6-11(13)10-12-15(19)17-9-5-1-2-8-14(17)16-12/h3-4,6-7,10,18H,1-2,5,8-9H2/b12-10+
• InChIKey: OEMMGUZCARGZNE-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[(2-hydroxyphenyl)methylidene]-2H,3H,5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-3-one
• IUPAC Traditional name: (2E)-2-[(2-hydroxyphenyl)methylidene]-5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-3-one
• Synonyms: 2-(2-Hydroxy-benzylidene)-2,5,6,7,8,9-hexahydro-imidazo[1,2-a]azepin-3-one

Database IDs

• MDL Number: MFCD02252269
• PubChem SID: 164286037
• PubChem CID: 764797

CALCULATED PROPERTIES

• Acid pKa: 9.029438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0598333
• LogD (pH = 7.4): 2.0499485
• Log P: 2.0599608
• Molar Refractivity: 74.0828 cm^3
• Polarizability: 27.812838 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.0

Product Information

• Purity: 95%