7,8-dimethyl-2-(pyridin-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 25636
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c12nc(cc(c1ccc(c2C)C)C(=O)O)c1ncccc1
• Canonical SMILES: OC(=O)c1cc(nc2c1ccc(c2C)C)c1ccccn1
• InChI: InChI=1S/C17H14N2O2/c1-10-6-7-12-13(17(20)21)9-15(19-16(12)11(10)2)14-5-3-4-8-18-14/h3-9H,1-2H3,(H,20,21)
• InChIKey: IEZVIRHUFVIBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethyl-2-(pyridin-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 7,8-dimethyl-2-(pyridin-2-yl)quinoline-4-carboxylic acid
• Synonyms: 7,8-Dimethyl-2-pyridin-2-ylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03421964
• PubChem SID: 160988943
• PubChem CID: 4513064

CALCULATED PROPERTIES

• Acid pKa: 3.6800048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.097755
• LogD (pH = 7.4): 0.66565216
• Log P: 3.6273978
• Molar Refractivity: 79.5532 cm^3
• Polarizability: 32.91431 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