6-fluoroquinazoline-2,4-diol

• ChemBase ID: 52652
• Molecular Formular: C8H5FN2O2
• Molecular Mass: 180.1359032
• Monoisotopic Mass: 180.03350563
• SMILES: c1(ccc2c(c1)c(nc(n2)O)O)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)nc(n2)O
• InChI: InChI=1S/C8H5FN2O2/c9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3H,(H2,10,11,12,13)
• InChIKey: QUQJMNPJMVUMNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoroquinazoline-2,4-diol
• IUPAC Traditional name: 6-fluoroquinazoline-2,4-diol
• Synonyms: 2,4-Dihydroxyl-6-fluoroquinazoline

Database IDs

• CAS Number: 88145-90-8
• MDL Number: MFCD12024573
• PubChem SID: 162057415
• PubChem CID: 16658240

CALCULATED PROPERTIES

• Acid pKa: 12.808048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2338774
• LogD (pH = 7.4): 2.2338758
• Log P: 2.2338774
• Molar Refractivity: 43.2382 cm^3
• Polarizability: 16.97311 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%