6-nitroquinazolin-4-ol

• ChemBase ID: 815984
• Molecular Formular: C8H5N3O3
• Molecular Mass: 191.1436
• Monoisotopic Mass: 191.03309104
• SMILES: c1(ccc2ncnc(c2c1)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(O)ncn2
• InChI: InChI=1S/C8H5N3O3/c12-8-6-3-5(11(13)14)1-2-7(6)9-4-10-8/h1-4H,(H,9,10,12)
• InChIKey: MOBNCKURXDGQCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitroquinazolin-4-ol
• IUPAC Traditional name: 6-nitroquinazolin-4-ol
• Synonyms: 6-NITROQUINAZOLIN-4-OL

Database IDs

• CAS Number: 6943-17-5

CALCULATED PROPERTIES

• Acid pKa: 10.708721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6559356
• LogD (pH = 7.4): 1.6557287
• Log P: 1.655939
• Molar Refractivity: 47.4154 cm^3
• Polarizability: 18.553713 Å^3
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%