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

• ChemBase ID: 232150
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: n1(c(=O)c2c(nc1CCC(=O)O)cccc2)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CCc1nc2ccccc2c(=O)n1c1ccc(cc1)C
• InChI: InChI=1S/C18H16N2O3/c1-12-6-8-13(9-7-12)20-16(10-11-17(21)22)19-15-5-3-2-4-14(15)18(20)23/h2-9H,10-11H2,1H3,(H,21,22)
• InChIKey: VMHYUORJTOJXRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propanoic acid
• Synonyms: 3-(4-Oxo-3-p-tolyl-3,4-dihydro-quinazolin-2-yl)-propionic acid

Database IDs

• CAS Number: 84312-87-8
• MDL Number: MFCD04606719
• PubChem SID: 164288060
• PubChem CID: 2435453

CALCULATED PROPERTIES

• Acid pKa: 3.7710102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2631576
• LogD (pH = 7.4): -0.28209808
• Log P: 2.993359
• Molar Refractivity: 87.9987 cm^3
• Polarizability: 32.55493 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.198

Product Information

• Purity: 95%