7-fluoro-1,4-dihydroquinazolin-4-one

• ChemBase ID: 287011
• Molecular Formular: C8H5FN2O
• Molecular Mass: 164.1365032
• Monoisotopic Mass: 164.03859101
• SMILES: c1c(F)ccc2c1[nH]cnc2=O
• Canonical SMILES: Fc1ccc2c(c1)[nH]cnc2=O
• InChI: InChI=1S/C8H5FN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4H,(H,10,11,12)
• InChIKey: KCORZHJVTZIZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-fluoro-1H-quinazolin-4-one
• Synonyms: 7-Fluoroquinazolin-4(3H)-one

Database IDs

• CAS Number: 16499-57-3
• MDL Number: MFCD07689443
• PubChem SID: 180672542
• PubChem CID: 7018323

CALCULATED PROPERTIES

• Acid pKa: 8.237716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3842999
• LogD (pH = 7.4): 1.3292652
• Log P: 1.3850546
• Molar Refractivity: 42.6824 cm^3
• Polarizability: 14.927062 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%