3-[4-(4-methoxyphenyl)-3-oxo-3,4-dihydroquinoxalin-2-yl]propanoic acid

• ChemBase ID: 230900
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(=O)c(CCC(=O)O)nc2c1cccc2
• InChI: InChI=1S/C18H16N2O4/c1-24-13-8-6-12(7-9-13)20-16-5-3-2-4-14(16)19-15(18(20)23)10-11-17(21)22/h2-9H,10-11H2,1H3,(H,21,22)
• InChIKey: OAGGIPIRYWLTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methoxyphenyl)-3-oxo-3,4-dihydroquinoxalin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[4-(4-methoxyphenyl)-3-oxoquinoxalin-2-yl]propanoic acid
• Synonyms: 3-[4-(4-Methoxy-phenyl)-3-oxo-3,4-dihydro-quinoxalin-2-yl]-propionic acid

Database IDs

• MDL Number: MFCD03951013
• PubChem SID: 164286810
• PubChem CID: 2374899

CALCULATED PROPERTIES

• Acid pKa: 3.7191799
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6365554
• LogD (pH = 7.4): -0.8800366
• Log P: 2.4181712
• Molar Refractivity: 89.2046 cm^3
• Polarizability: 33.335323 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.801

Product Information

• Purity: 95%