6,7-difluoro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 273620
• Molecular Formular: C8H4F2N2O
• Molecular Mass: 182.1269664
• Monoisotopic Mass: 182.0291692
• SMILES: c12c(nc[nH]c1=O)cc(c(c2)F)F
• Canonical SMILES: Fc1cc2c(cc1F)nc[nH]c2=O
• InChI: InChI=1S/C8H4F2N2O/c9-5-1-4-7(2-6(5)10)11-3-12-8(4)13/h1-3H,(H,11,12,13)
• InChIKey: WQQZTVZUFJDYFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-difluoro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6,7-difluoro-3H-quinazolin-4-one
• Synonyms: 6,7-difluoro-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD18838685
• PubChem SID: 164329530
• PubChem CID: 10487664

CALCULATED PROPERTIES

• Acid pKa: 10.177751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0099791
• LogD (pH = 7.4): 1.009508
• Log P: 1.0101457
• Molar Refractivity: 43.3322 cm^3
• Polarizability: 14.567679 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 0.599

Product Information

• Purity: 95%