5-{[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)oxy]methyl}furan-2-carboxylic acid

• ChemBase ID: 259981
• Molecular Formular: C15H13NO5
• Molecular Mass: 287.26742
• Monoisotopic Mass: 287.07937252
• SMILES: c1(oc(cc1)COc1cc2c(NC(=O)CC2)cc1)C(=O)O
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C15H13NO5/c17-14-6-1-9-7-10(2-4-12(9)16-14)20-8-11-3-5-13(21-11)15(18)19/h2-5,7H,1,6,8H2,(H,16,17)(H,18,19)
• InChIKey: JHMNILQALCKMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)oxy]methyl}furan-2-carboxylic acid
• IUPAC Traditional name: 5-{[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]methyl}furan-2-carboxylic acid
• Synonyms: 5-{[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)oxy]methyl}furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD09727650
• PubChem SID: 164315891
• PubChem CID: 16780955

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6379096
• LogD (pH = 7.4): -1.7383804
• Log P: 1.7212514
• Molar Refractivity: 74.7863 cm^3
• Polarizability: 27.71126 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 2.058

Product Information

• Purity: 95%