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

• ChemBase ID: 250312
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1(c(=O)c2c(nc1CCC(=O)O)cccc2)C
• Canonical SMILES: OC(=O)CCc1nc2ccccc2c(=O)n1C
• InChI: InChI=1S/C12H12N2O3/c1-14-10(6-7-11(15)16)13-9-5-3-2-4-8(9)12(14)17/h2-5H,6-7H2,1H3,(H,15,16)
• InChIKey: UXGWMRNLTMHSST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07344326
• PubChem SID: 164306222
• PubChem CID: 7130899

CALCULATED PROPERTIES

• Acid pKa: 3.8792667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.85928273
• LogD (pH = 7.4): -2.429726
• Log P: 0.5022633
• Molar Refractivity: 63.1799 cm^3
• Polarizability: 22.908623 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.282

Product Information

• Purity: 95%