5-fluoro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 99673
• Molecular Formular: C8H5FN2O
• Molecular Mass: 164.1365032
• Monoisotopic Mass: 164.03859101
• SMILES: n1c[nH]c(=O)c2c(cccc12)F
• Canonical SMILES: Fc1cccc2c1c(=O)[nH]cn2
• 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-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-fluoro-3H-quinazolin-4-one
• Synonyms: 5-Fluoroquinazolin-4(3H)-one; 3,4-Dihydro-5-fluoro-4-oxoquinazoline 98%

Database IDs

• CAS Number: 436-72-6
• MDL Number: MFCD09475836
• PubChem SID: 162085931
• PubChem CID: 2737331

CALCULATED PROPERTIES

• Acid pKa: 9.781076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86713624
• LogD (pH = 7.4): 0.8658705
• Log P: 0.86744374
• Molar Refractivity: 43.1158 cm^3
• Polarizability: 14.735106 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant