3-(4-oxo-1,4-dihydroquinazolin-2-yl)propanoic acid

• ChemBase ID: 167696
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1ccc2c(c1)c(=O)nc([nH]2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C11H10N2O3/c14-10(15)6-5-9-12-8-4-2-1-3-7(8)11(16)13-9/h1-4H,5-6H2,(H,14,15)(H,12,13,16)
• InChIKey: HYSISEGNFBAVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-oxo-1,4-dihydroquinazolin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(4-oxo-1H-quinazolin-2-yl)propanoic acid
• Synonyms: 3,4-Dihydro-4-oxo-2-quinazolinepropanoic Acid; 1,4-Dihydro-4-oxo-2-quinazoline-propanoic Acid; 3,4-Dihydro-4-oxo-2-quinazolinepropionic Acid

Database IDs

• CAS Number: 5368-37-6
• PubChem SID: 162261829
• PubChem CID: 317913

CALCULATED PROPERTIES

• Acid pKa: 3.8598158
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5288403
• LogD (pH = 7.4): -2.1413672
• Log P: 1.1159141
• Molar Refractivity: 57.8498 cm^3
• Polarizability: 21.27979 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D449450

A derivative of quinazolin-4-one as antimicrobial agents.

REFERENCES

• Reisch, J., et al.: Pharmazie, 47, 18 (1992)
• Chern, J., et al.: Chem. Pharm. Bull., 46, 928 (1992)