quinoline-7-carboxylic acid

• ChemBase ID: 67829
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: n1cccc2ccc(cc12)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)nccc2
• InChI: InChI=1S/C10H7NO2/c12-10(13)8-4-3-7-2-1-5-11-9(7)6-8/h1-6H,(H,12,13)
• InChIKey: WXXVQWSDMOAHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-7-carboxylic acid
• IUPAC Traditional name: quinoline-7-carboxylic acid
• Synonyms: 7-Quinolinecarboxylic acid; 7-Carboxyquinoline; Quinoline-7-carboxylic acid

Database IDs

• CAS Number: 1078-30-4
• MDL Number: MFCD00047617
• PubChem SID: 162033564
• PubChem CID: 599475

CALCULATED PROPERTIES

• Acid pKa: 3.996553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.251289
• LogD (pH = 7.4): -1.3864863
• Log P: 1.6492318
• Molar Refractivity: 47.2355 cm^3
• Polarizability: 19.270441 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%