3-[6-(ethoxycarbonyl)-4-ethyl-3-oxo-3,4-dihydroquinoxalin-2-yl]propanoic acid

• ChemBase ID: 230858
• Molecular Formular: C16H18N2O5
• Molecular Mass: 318.32452
• Monoisotopic Mass: 318.12157169
• SMILES: n1(c(=O)c(nc2c1cc(C(=O)OCC)cc2)CCC(=O)O)CC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)n(CC)c(=O)c(n2)CCC(=O)O
• InChI: InChI=1S/C16H18N2O5/c1-3-18-13-9-10(16(22)23-4-2)5-6-11(13)17-12(15(18)21)7-8-14(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,20)
• InChIKey: RMSGKZWAJGWCSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(ethoxycarbonyl)-4-ethyl-3-oxo-3,4-dihydroquinoxalin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[6-(ethoxycarbonyl)-4-ethyl-3-oxoquinoxalin-2-yl]propanoic acid
• Synonyms: 2-(2-Carboxy-ethyl)-4-ethyl-3-oxo-3,4-dihydro-quinoxaline-6-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03964611
• PubChem SID: 164286768
• PubChem CID: 2384412

CALCULATED PROPERTIES

• Acid pKa: 3.663789
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19967084
• LogD (pH = 7.4): -1.6850613
• Log P: 1.634977
• Molar Refractivity: 84.4863 cm^3
• Polarizability: 31.25243 Å^3
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.375

Product Information

• Purity: 95%