2-(furan-2-yl)-6-nitroquinoline-4-carboxylic acid

• ChemBase ID: 263476
• Molecular Formular: C14H8N2O5
• Molecular Mass: 284.22372
• Monoisotopic Mass: 284.04332137
• SMILES: [N+](=O)(c1cc2c(cc(nc2cc1)c1occc1)C(=O)O)[O-]
• Canonical SMILES: OC(=O)c1cc(nc2c1cc(cc2)[N+](=O)[O-])c1ccco1
• InChI: InChI=1S/C14H8N2O5/c17-14(18)10-7-12(13-2-1-5-21-13)15-11-4-3-8(16(19)20)6-9(10)11/h1-7H,(H,17,18)
• InChIKey: WKAYTYCZLBGCTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-6-nitroquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(furan-2-yl)-6-nitroquinoline-4-carboxylic acid
• Synonyms: 2-(furan-2-yl)-6-nitroquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD09742876
• PubChem SID: 164319386
• PubChem CID: 14006737

CALCULATED PROPERTIES

• Acid pKa: 3.5095086
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8392111
• LogD (pH = 7.4): -0.5507488
• Log P: 2.82179
• Molar Refractivity: 71.7153 cm^3
• Polarizability: 28.970276 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.443

Product Information

• Purity: 95%