8-fluoro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 292883
• Molecular Formular: C8H5FN2O
• Molecular Mass: 164.1365032
• Monoisotopic Mass: 164.03859101
• SMILES: Fc1c2nc[nH]c(=O)c2ccc1
• Canonical SMILES: Fc1cccc2c1nc[nH]c2=O
• InChI: InChI=1S/C8H5FN2O/c9-6-3-1-2-5-7(6)10-4-11-8(5)12/h1-4H,(H,10,11,12)
• InChIKey: SMHLOFQPJIEWSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 8-fluoro-3H-quinazolin-4-one
• Synonyms: 8-Fluoroquinazolin-4(1H)-one

Database IDs

• CAS Number: 187805-50-1
• PubChem SID: 180678414
• PubChem CID: 10844748

CALCULATED PROPERTIES

• Acid pKa: 10.074575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86743265
• LogD (pH = 7.4): 0.86663073
• Log P: 0.86744374
• Molar Refractivity: 43.1158 cm^3
• Polarizability: 14.734604 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%