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

• ChemBase ID: 25646
• Molecular Formular: C15H10N2O2
• Molecular Mass: 250.2521
• Monoisotopic Mass: 250.07422757
• SMILES: c1(cc(nc2c1cccc2)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C15H10N2O2/c18-15(19)12-9-14(10-5-7-16-8-6-10)17-13-4-2-1-3-11(12)13/h1-9H,(H,18,19)
• InChIKey: IBXRRNLSWGROLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14228-23-0
• MDL Number: MFCD00687610
• PubChem SID: 160988953
• PubChem CID: 26587

CALCULATED PROPERTIES

• Acid pKa: 3.4110312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7586184
• LogD (pH = 7.4): -0.71252686
• Log P: 1.7615913
• Molar Refractivity: 69.8428 cm^3
• Polarizability: 29.377205 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 308 - 310°C
• Hydrophobicity(logP): 2.881

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%