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

• ChemBase ID: 255476
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1(c(=O)c2c(nc1C)cccc2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1c(C)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C12H12N2O3/c1-7(12(16)17)14-8(2)13-10-6-4-3-5-9(10)11(14)15/h3-7H,1-2H3,(H,16,17)
• InChIKey: VLQZTHQZSBGXIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07475558
• PubChem SID: 164311386
• PubChem CID: 18809493

CALCULATED PROPERTIES

• Acid pKa: 3.528437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0759671
• LogD (pH = 7.4): -2.3670094
• Log P: 0.60808736
• Molar Refractivity: 62.8651 cm^3
• Polarizability: 22.9085 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.412

Product Information

• Purity: 95%