2-hydroxy-6-(morpholine-4-sulfonyl)quinoline-4-carboxylic acid

• ChemBase ID: 228686
• Molecular Formular: C14H14N2O6S
• Molecular Mass: 338.33576
• Monoisotopic Mass: 338.05725718
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(C(=O)O)cc(nc2cc1)O
• Canonical SMILES: Oc1nc2ccc(cc2c(c1)C(=O)O)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C14H14N2O6S/c17-13-8-11(14(18)19)10-7-9(1-2-12(10)15-13)23(20,21)16-3-5-22-6-4-16/h1-2,7-8H,3-6H2,(H,15,17)(H,18,19)
• InChIKey: AIMAFULXVHRDRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-(morpholine-4-sulfonyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-6-(morpholine-4-sulfonyl)quinoline-4-carboxylic acid
• Synonyms: 2-Hydroxy-6-(morpholine-4-sulfonyl)-quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03150430
• PubChem SID: 164284596
• PubChem CID: 2338315

CALCULATED PROPERTIES

• Acid pKa: 3.4876199
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0893589
• LogD (pH = 7.4): -2.465062
• Log P: 0.91425806
• Molar Refractivity: 80.5557 cm^3
• Polarizability: 32.584385 Å^3
• Polar Surface Area: 117.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 304 - 306°C
• Hydrophobicity(logP): 1.73

Product Information

• Purity: 95%