5,7-difluoro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 68138
• Molecular Formular: C8H4F2N2O
• Molecular Mass: 182.1269664
• Monoisotopic Mass: 182.0291692
• SMILES: n1c[nH]c(=O)c2c(cc(cc12)F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)nc[nH]c2=O
• InChI: InChI=1S/C8H4F2N2O/c9-4-1-5(10)7-6(2-4)11-3-12-8(7)13/h1-3H,(H,11,12,13)
• InChIKey: DIQRRDUOMDYXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-difluoro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5,7-difluoro-3H-quinazolin-4-one
• Synonyms: 5,7-Difluoro-3,4-dihydroquinazolin-4-one; 5,7-Difluoroquinazolin-4(3H)-one

Database IDs

• CAS Number: 379228-58-7
• MDL Number: MFCD11100783
• PubChem SID: 162033870
• PubChem CID: 11974822

CALCULATED PROPERTIES

• Acid pKa: 9.811726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0101157
• LogD (pH = 7.4): 1.0086588
• Log P: 1.0101457
• Molar Refractivity: 43.3322 cm^3
• Polarizability: 14.57133 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%