2-(pyridin-3-yl)quinoline-4-carboxylic acid

• ChemBase ID: 17252
• Molecular Formular: C15H10N2O2
• Molecular Mass: 250.2521
• Monoisotopic Mass: 250.07422757
• SMILES: c1(cc(nc2c1cccc2)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)c1cccnc1
• InChI: InChI=1S/C15H10N2O2/c18-15(19)12-8-14(10-4-3-7-16-9-10)17-13-6-2-1-5-11(12)13/h1-9H,(H,18,19)
• InChIKey: XQNXXNNXRWYNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(pyridin-3-yl)quinoline-4-carboxylic acid
• Synonyms: 2-Pyridin-3-yl-quinoline-4-carboxylic acid; 2-(pyridin-3-yl)quinoline-4-carboxylic acid; 2-pyridin-3-ylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 7482-91-9
• MDL Number: MFCD00224806
• PubChem SID: 160980559
• PubChem CID: 24067

CALCULATED PROPERTIES

• Acid pKa: 3.4796765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7682461
• LogD (pH = 7.4): -0.7076747
• Log P: 1.7415466
• Molar Refractivity: 69.8428 cm^3
• Polarizability: 29.37959 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 323 - 325°C
• Partition Coefficient: 2.508
• Hydrophobicity(logP): 2.881

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%