6-fluoro-2-methylquinazolin-4-ol

• ChemBase ID: 815465
• Molecular Formular: C9H7FN2O
• Molecular Mass: 178.1630832
• Monoisotopic Mass: 178.05424107
• SMILES: c1(ccc2nc(nc(c2c1)O)C)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)nc(n2)C
• InChI: InChI=1S/C9H7FN2O/c1-5-11-8-3-2-6(10)4-7(8)9(13)12-5/h2-4H,1H3,(H,11,12,13)
• InChIKey: PLUNYJURDZUDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-methylquinazolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-methylquinazolin-4-ol
• Synonyms: 6-fluoro-2-methylquinazolin-4-ol

Database IDs

• CAS Number: 194473-04-6

CALCULATED PROPERTIES

• Acid pKa: 12.801922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4365983
• LogD (pH = 7.4): 2.4365993
• Log P: 2.436601
• Molar Refractivity: 45.9357 cm^3
• Polarizability: 18.079903 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%