5-fluoro-1,4-dihydroquinazolin-4-one

• ChemBase ID: 796457
• Molecular Formular: C8H5FN2O
• Molecular Mass: 164.1365032
• Monoisotopic Mass: 164.03859101
• SMILES: c1ccc2[nH]cnc(=O)c2c1F
• Canonical SMILES: Fc1cccc2c1c(=O)nc[nH]2
• InChI: InChI=1S/C8H5FN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4H,(H,10,11,12)
• InChIKey: UXEZULVIMJVIFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-fluoro-1H-quinazolin-4-one
• Synonyms: 5-Fluoroquinazolin-4(1H)-one

Database IDs

• CAS Number: 436-72-6

CALCULATED PROPERTIES

• Acid pKa: 7.9757957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3836771
• LogD (pH = 7.4): 1.2884723
• Log P: 1.3850546
• Molar Refractivity: 42.6824 cm^3
• Polarizability: 14.928983 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%