5-methoxyquinazolin-4-ol

• ChemBase ID: 804775
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1ccc2ncnc(c2c1OC)O
• Canonical SMILES: COc1cccc2c1c(O)ncn2
• InChI: InChI=1S/C9H8N2O2/c1-13-7-4-2-3-6-8(7)9(12)11-5-10-6/h2-5H,1H3,(H,10,11,12)
• InChIKey: SJIQXQRHUFZWTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxyquinazolin-4-ol
• IUPAC Traditional name: 5-methoxyquinazolin-4-ol
• Synonyms: 5-METHOXYQUINAZOLIN-4-OL

Database IDs

• CAS Number: 135106-52-4

CALCULATED PROPERTIES

• Acid pKa: 12.120127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5582724
• LogD (pH = 7.4): 1.5582752
• Log P: 1.5582834
• Molar Refractivity: 47.5581 cm^3
• Polarizability: 19.175148 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%