6-fluoro-3,4-dihydroquinazolin-4-one

• ChemBase ID: 52653
• Molecular Formular: C8H5FN2O
• Molecular Mass: 164.1365032
• Monoisotopic Mass: 164.03859101
• SMILES: c1(ccc2c(c1)c(=O)[nH]cn2)F
• Canonical SMILES: Fc1ccc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C8H5FN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
• InChIKey: WCSMZAHKVXOYLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-fluoro-3H-quinazolin-4-one
• Synonyms: 6-Fluoroquinazolin-4(3H)-one

Database IDs

• CAS Number: 16499-56-2
• MDL Number: MFCD09954859
• PubChem SID: 162057416
• PubChem CID: 10749533

CALCULATED PROPERTIES

• Acid pKa: 10.142534
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8642037
• LogD (pH = 7.4): 0.86683065
• Log P: 0.86744374
• Molar Refractivity: 43.1158 cm^3
• Polarizability: 14.733353 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%