5-fluoroquinazolin-4-ol

• ChemBase ID: 7494
• Molecular Formular: C8H5FN2O
• Molecular Mass: 164.1365032
• Monoisotopic Mass: 164.03859101
• SMILES: c1ccc2c(c1F)c(ncn2)O
• Canonical SMILES: Fc1cccc2c1c(O)ncn2
• 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-fluoroquinazolin-4-ol
• IUPAC Traditional name: 5-fluoroquinazolin-4-ol
• Synonyms: 5-fluoroquinazolin-4-ol; 5-Fluoro-4-hydroxyquinazoline; 5-Fluoroquinazolin-4-ol; 5-Fluoro-4-hydroxyquinazoline 97%

Database IDs

• CAS Number: 436-72-6
• MDL Number: MFCD00173674
• PubChem SID: 160970801
• PubChem CID: 2737331

CALCULATED PROPERTIES

• Acid pKa: 11.855095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8586546
• LogD (pH = 7.4): 1.8586416
• Log P: 1.8586566
• Molar Refractivity: 41.3113 cm^3
• Polarizability: 16.324903 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C; 240-242°C
• Hydrophobicity(logP): 0.462

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%