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

• ChemBase ID: 232169
• Molecular Formular: C17H13FN2O3
• Molecular Mass: 312.2951232
• Monoisotopic Mass: 312.09102051
• SMILES: n1(c(=O)c2c(nc1CCC(=O)O)cccc2)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCc1nc2ccccc2c(=O)n1c1ccc(cc1)F
• InChI: InChI=1S/C17H13FN2O3/c18-11-5-7-12(8-6-11)20-15(9-10-16(21)22)19-14-4-2-1-3-13(14)17(20)23/h1-8H,9-10H2,(H,21,22)
• InChIKey: ZAHXSBYYLKYLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-fluorophenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propanoic acid
• Synonyms: 3-[3-(4-Fluoro-phenyl)-4-oxo-3,4-dihydro-quinazolin-2-yl]-propionic acid

Database IDs

• MDL Number: MFCD04610224
• PubChem SID: 164288079
• PubChem CID: 2451287

CALCULATED PROPERTIES

• Acid pKa: 3.739267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86176986
• LogD (pH = 7.4): -0.66658556
• Log P: 2.6226397
• Molar Refractivity: 83.1739 cm^3
• Polarizability: 30.50254 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.866

Product Information

• Purity: 95%