7-fluoro-6-nitroquinazolin-4-ol

• ChemBase ID: 67578
• Molecular Formular: C8H4FN3O3
• Molecular Mass: 209.1340632
• Monoisotopic Mass: 209.02366922
• SMILES: n1cnc(c2cc(c(cc12)F)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1cc2c(O)ncnc2cc1F
• InChI: InChI=1S/C8H4FN3O3/c9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6/h1-3H,(H,10,11,13)
• InChIKey: VTUAEMSZEIGQRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-6-nitroquinazolin-4-ol
• IUPAC Traditional name: 7-fluoro-6-nitroquinazolin-4-ol
• Synonyms: 7-Fluoro-6-nitro-4-hydroxyquinazoline

Database IDs

• CAS Number: 162012-69-3
• MDL Number: MFCD07841697
• PubChem SID: 162033313
• PubChem CID: 7063911

CALCULATED PROPERTIES

• Acid pKa: 10.792338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7986382
• LogD (pH = 7.4): 1.7984674
• Log P: 1.7986408
• Molar Refractivity: 47.6318 cm^3
• Polarizability: 18.325552 Å^3
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%