7-fluoro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 52658
• Molecular Formular: C8H5FN2O
• Molecular Mass: 164.1365032
• Monoisotopic Mass: 164.03859101
• SMILES: c1c(cc2c(c1)c(=O)[nH]cn2)F
• Canonical SMILES: Fc1ccc2c(c1)nc[nH]c2=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-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-fluoro-3H-quinazolin-4-one
• Synonyms: 7-Fluoroquinazolin-4(3H)-one; 7-Fluoroquinazolin-4(1H)-one; 7-Fluoroquinazolin-4-ol; 3,4-Dihydro-7-fluoro-4-oxoquinazoline; 7-Fluoroquinazolin-4(3H)one; 7-fluoro-4(3H)-quinazolinone

Database IDs

• CAS Number: 16499-57-3
• MDL Number: MFCD07689443; MFCD05664874
• PubChem SID: 162057421
• PubChem CID: 7018323

CALCULATED PROPERTIES

• Log P: 0.86744374
• Molar Refractivity: 43.1158 cm^3
• Polarizability: 14.733131 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 10.248733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8672924
• LogD (pH = 7.4): 0.8669015

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 0.51

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%