3H,4H-benzo[g]quinazolin-4-one

• ChemBase ID: 251054
• Molecular Formular: C12H8N2O
• Molecular Mass: 196.20472
• Monoisotopic Mass: 196.06366289
• SMILES: c12c(=O)[nH]cnc1cc1c(c2)cccc1
• Canonical SMILES: O=c1[nH]cnc2c1cc1ccccc1c2
• InChI: InChI=1S/C12H8N2O/c15-12-10-5-8-3-1-2-4-9(8)6-11(10)13-7-14-12/h1-7H,(H,13,14,15)
• InChIKey: DNFQXWHQGPGKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H,4H-benzo[g]quinazolin-4-one
• IUPAC Traditional name: 3H-benzo[g]quinazolin-4-one
• Synonyms: benzo[g]quinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD00839146
• PubChem SID: 164306964
• PubChem CID: 607282

CALCULATED PROPERTIES

• Acid pKa: 10.196943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7110411
• LogD (pH = 7.4): 1.713671
• Log P: 1.7142185
• Molar Refractivity: 59.3496 cm^3
• Polarizability: 22.50289 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284°C
• Hydrophobicity(logP): 1.479

Product Information

• Purity: 95%