3-[3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid

• ChemBase ID: 232170
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: n1(c(=O)c2c(nc1CCC(=O)O)cccc2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(CCC(=O)O)nc2c(c1=O)cccc2
• InChI: InChI=1S/C19H18N2O4/c1-2-25-14-9-7-13(8-10-14)21-17(11-12-18(22)23)20-16-6-4-3-5-15(16)19(21)24/h3-10H,2,11-12H2,1H3,(H,22,23)
• InChIKey: UPTIFQFIELBBOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propanoic acid
• Synonyms: 3-[3-(4-Ethoxy-phenyl)-4-oxo-3,4-dihydro-quinazolin-2-yl]-propionic acid

Database IDs

• MDL Number: MFCD04606713
• PubChem SID: 164288080
• PubChem CID: 2435437

CALCULATED PROPERTIES

• Acid pKa: 3.56609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7510177
• LogD (pH = 7.4): -0.675501
• Log P: 2.6790745
• Molar Refractivity: 94.1693 cm^3
• Polarizability: 35.161007 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.33

Product Information

• Purity: 95%