7-(benzyloxy)-6-methoxyquinazolin-4-ol

• ChemBase ID: 291811
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: Oc1c2cc(OC)c(OCc3ccccc3)cc2ncn1
• Canonical SMILES: COc1cc2c(O)ncnc2cc1OCc1ccccc1
• InChI: InChI=1S/C16H14N2O3/c1-20-14-7-12-13(17-10-18-16(12)19)8-15(14)21-9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,18,19)
• InChIKey: ZCUFFSHMOAEEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-6-methoxyquinazolin-4-ol
• IUPAC Traditional name: 7-(benzyloxy)-6-methoxyquinazolin-4-ol
• Synonyms: 7-(Benzyloxy)-6-methoxyquinazolin-4(3H)-one

Database IDs

• CAS Number: 179688-01-8
• MDL Number: MFCD04115119
• PubChem SID: 180677342
• PubChem CID: 10540849

CALCULATED PROPERTIES

• Acid pKa: 12.969225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1250722
• LogD (pH = 7.4): 3.125084
• Log P: 3.1250854
• Molar Refractivity: 78.6339 cm^3
• Polarizability: 31.283587 Å^3
• Polar Surface Area: 64.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%