1H-quinoline-6-carboxylic acid

• ChemBase ID: 812708
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1cc2c(cc1C(=O)O)C=C=CN2
• Canonical SMILES: OC(=O)c1ccc2c(c1)C=C=CN2
• InChI: InChI=1S/C10H7NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h2-6,11H,(H,12,13)
• InChIKey: NZMNYDCDXDLULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-quinoline-6-carboxylic acid
• IUPAC Traditional name: 1H-quinoline-6-carboxylic acid
• Synonyms: 2-(1H)-QUINOLINENE-6-CARBOXYLIC ACID

Database IDs

• CAS Number: 70639-78-0

CALCULATED PROPERTIES

• Acid pKa: 3.6040838
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.599778
• LogD (pH = 7.4): -1.1227099
• Log P: 1.0970957
• Molar Refractivity: 51.1924 cm^3
• Polarizability: 17.866728 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%