6-bromo-8-fluoroquinazolin-4-ol

• ChemBase ID: 237061
• Molecular Formular: C8H4BrFN2O
• Molecular Mass: 243.0325632
• Monoisotopic Mass: 241.94910298
• SMILES: c12c(c(cc(c2)Br)F)ncnc1O
• Canonical SMILES: Brc1cc(F)c2c(c1)c(O)ncn2
• InChI: InChI=1S/C8H4BrFN2O/c9-4-1-5-7(6(10)2-4)11-3-12-8(5)13/h1-3H,(H,11,12,13)
• InChIKey: CXKSQZXRXUJVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-fluoroquinazolin-4-ol
• IUPAC Traditional name: 6-bromo-8-fluoroquinazolin-4-ol
• Synonyms: 6-bromo-8-fluoroquinazolin-4-ol

Database IDs

• MDL Number: MFCD22369878
• PubChem SID: 164292971
• PubChem CID: 68556644

CALCULATED PROPERTIES

• Acid pKa: 12.496065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6274092
• LogD (pH = 7.4): 2.627406
• Log P: 2.6274092
• Molar Refractivity: 48.9341 cm^3
• Polarizability: 19.261496 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 2.747

Product Information

• Purity: 95%