4H,5H-imidazo[1,5-a]quinoxalin-4-one

• ChemBase ID: 239312
• Molecular Formular: C10H7N3O
• Molecular Mass: 185.18208
• Monoisotopic Mass: 185.05891186
• SMILES: c12n(c3c([nH]c1=O)cccc3)cnc2
• Canonical SMILES: O=c1[nH]c2ccccc2n2c1cnc2
• InChI: InChI=1S/C10H7N3O/c14-10-9-5-11-6-13(9)8-4-2-1-3-7(8)12-10/h1-6H,(H,12,14)
• InChIKey: JYZUDVSNYNWXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H-imidazo[1,5-a]quinoxalin-4-one
• IUPAC Traditional name: 5H-imidazo[1,5-a]quinoxalin-4-one
• Synonyms: 4H,5H-imidazo[1,5-a]quinoxalin-4-one

Database IDs

• MDL Number: MFCD18833354
• PubChem SID: 164295222
• PubChem CID: 15497845

CALCULATED PROPERTIES

• Acid pKa: 11.316286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.03425327
• LogD (pH = 7.4): 0.034346767
• Log P: 0.0344
• Molar Refractivity: 63.3594 cm^3
• Polarizability: 19.704552 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 349 - 351°C
• Hydrophobicity(logP): 0.872

Product Information

• Purity: 95%