ethyl 4-hydroxyquinazoline-2-carboxylate

• ChemBase ID: 815895
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1ccc2nc(nc(c2c1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(O)c2c(n1)cccc2
• InChI: InChI=1S/C11H10N2O3/c1-2-16-11(15)9-12-8-6-4-3-5-7(8)10(14)13-9/h3-6H,2H2,1H3,(H,12,13,14)
• InChIKey: BMCAWNQKVVTNFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxyquinazoline-2-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxyquinazoline-2-carboxylate
• Synonyms: ETHYL 4-HYDROXYQUINAZOLINE-2-CARBOXYLATE

Database IDs

• CAS Number: 29113-33-5

CALCULATED PROPERTIES

• Acid pKa: 12.093154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4812684
• LogD (pH = 7.4): 2.4812603
• Log P: 2.481269
• Molar Refractivity: 57.5297 cm^3
• Polarizability: 22.940857 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%