6-methoxyquinazoline-2,4-diol

• ChemBase ID: 289346
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: Oc1nc(O)c2cc(OC)ccc2n1
• Canonical SMILES: COc1ccc2c(c1)c(O)nc(n2)O
• InChI: InChI=1S/C9H8N2O3/c1-14-5-2-3-7-6(4-5)8(12)11-9(13)10-7/h2-4H,1H3,(H2,10,11,12,13)
• InChIKey: KAYIYDVQBAPJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxyquinazoline-2,4-diol
• IUPAC Traditional name: 6-methoxyquinazoline-2,4-diol
• Synonyms: 6-Methoxyquinazoline-2,4-diol

Database IDs

• CAS Number: 32618-84-1
• PubChem SID: 180674877
• PubChem CID: 10330200

CALCULATED PROPERTIES

• Acid pKa: 12.494417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9335041
• LogD (pH = 7.4): 1.9335008
• Log P: 1.9335042
• Molar Refractivity: 49.485 cm^3
• Polarizability: 19.791374 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%