6,8-dimethyl-2-(pyridin-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 25635
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: n1c2c(c(cc1c1ncccc1)C(=O)O)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1ccccn1)C(=O)O
• InChI: InChI=1S/C17H14N2O2/c1-10-7-11(2)16-12(8-10)13(17(20)21)9-15(19-16)14-5-3-4-6-18-14/h3-9H,1-2H3,(H,20,21)
• InChIKey: TZORFOZZBMQHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-2-(pyridin-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6,8-dimethyl-2-(pyridin-2-yl)quinoline-4-carboxylic acid
• Synonyms: 6,8-Dimethyl-2-pyridin-2-ylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03421962
• PubChem SID: 160988942
• PubChem CID: 5115316

CALCULATED PROPERTIES

• Acid pKa: 3.6962922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1082551
• LogD (pH = 7.4): 0.66939217
• Log P: 3.612368
• Molar Refractivity: 79.5532 cm^3
• Polarizability: 32.914047 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false