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

• ChemBase ID: 230901
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)O)CCc1ccccc1
• Canonical SMILES: OC(=O)CCc1nc2ccccc2n(c1=O)CCc1ccccc1
• InChI: InChI=1S/C19H18N2O3/c22-18(23)11-10-16-19(24)21(13-12-14-6-2-1-3-7-14)17-9-5-4-8-15(17)20-16/h1-9H,10-13H2,(H,22,23)
• InChIKey: GJKZXPRRHXVZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-oxo-4-(2-phenylethyl)-3,4-dihydroquinoxalin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoic acid
• Synonyms: 3-(3-Oxo-4-phenethyl-3,4-dihydro-quinoxalin-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD03951011
• PubChem SID: 164286811
• PubChem CID: 2374894

CALCULATED PROPERTIES

• Acid pKa: 3.9349363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.357493
• LogD (pH = 7.4): -0.26497892
• Log P: 2.9310184
• Molar Refractivity: 92.3314 cm^3
• Polarizability: 34.49804 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.379

Product Information

• Purity: 95%