6-fluoroquinazolin-4-ol

• ChemBase ID: 286968
• Molecular Formular: C8H5FN2O
• Molecular Mass: 164.1365032
• Monoisotopic Mass: 164.03859101
• SMILES: Fc1ccc2ncnc(c2c1)O
• Canonical SMILES: Fc1ccc2c(c1)c(O)ncn2
• 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-fluoroquinazolin-4-ol
• IUPAC Traditional name: 6-fluoroquinazolin-4-ol
• Synonyms: 6-Fluoroquinazolin-4-ol

Database IDs

• CAS Number: 16499-56-2
• MDL Number: MFCD09954859
• PubChem SID: 180672499
• PubChem CID: 10749533

CALCULATED PROPERTIES

• Acid pKa: 12.5718355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8586562
• LogD (pH = 7.4): 1.8586538
• Log P: 1.8586566
• Molar Refractivity: 41.3113 cm^3
• Polarizability: 16.321663 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%