3-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)butanoic acid

• ChemBase ID: 119741
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(n1cnc2c(c1=O)cccc2)C(=O)O)C
• InChI: InChI=1S/C13H14N2O3/c1-8(2)11(13(17)18)15-7-14-10-6-4-3-5-9(10)12(15)16/h3-8,11H,1-2H3,(H,17,18)
• InChIKey: LZSQSGNCXDYHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)butanoic acid
• IUPAC Traditional name: 3-methyl-2-(4-oxoquinazolin-3-yl)butanoic acid
• Synonyms: 3-methyl-2-(4-oxo-3(4H)-quinazolinyl)butanoic acid; 3-methyl-2-(4-oxoquinazolin-3(4H)-yl)butanoic acid

Database IDs

• CAS Number: 880810-89-9
• MDL Number: MFCD06650464
• PubChem SID: 162107888
• PubChem CID: 16394672

CALCULATED PROPERTIES

• Acid pKa: 3.4896717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16821402
• LogD (pH = 7.4): -1.5101188
• Log P: 1.6296657
• Molar Refractivity: 67.3702 cm^3
• Polarizability: 24.739077 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true