3-(4-butyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid

• ChemBase ID: 231221
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)O)CCCC
• Canonical SMILES: CCCCn1c(=O)c(CCC(=O)O)nc2c1cccc2
• InChI: InChI=1S/C15H18N2O3/c1-2-3-10-17-13-7-5-4-6-11(13)16-12(15(17)20)8-9-14(18)19/h4-7H,2-3,8-10H2,1H3,(H,18,19)
• InChIKey: OPPOBVTXRUNODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-butyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoic acid
• Synonyms: 3-(4-Butyl-3-oxo-3,4-dihydro-quinoxalin-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD03987967
• PubChem SID: 164287131
• PubChem CID: 2432558

CALCULATED PROPERTIES

• Acid pKa: 3.9918318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7231388
• LogD (pH = 7.4): -0.92271066
• Log P: 2.2417831
• Molar Refractivity: 76.8374 cm^3
• Polarizability: 28.604841 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.869

Product Information

• Purity: 95%