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

• ChemBase ID: 25627
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: c1(c2c(nc(c1)c1cnccc1)ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cccnc1)C(=O)O
• InChI: InChI=1S/C16H12N2O2/c1-10-4-5-14-12(7-10)13(16(19)20)8-15(18-14)11-3-2-6-17-9-11/h2-9H,1H3,(H,19,20)
• InChIKey: YVJIAXLVVRQUJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(pyridin-3-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-methyl-2-(pyridin-3-yl)quinoline-4-carboxylic acid
• Synonyms: 6-methyl-2-(pyridin-3-yl)quinoline-4-carboxylic acid; 6-Methyl-2-pyridin-3-ylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 5110-02-1
• MDL Number: MFCD00224693
• PubChem SID: 160988934
• PubChem CID: 21187

CALCULATED PROPERTIES

• Acid pKa: 3.4917262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2921963
• LogD (pH = 7.4): -0.18978782
• Log P: 2.2594721
• Molar Refractivity: 74.884 cm^3
• Polarizability: 31.143602 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.38

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%