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

• ChemBase ID: 59565
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c1(c2c(nc(c1)c1cnccc1)ccc(c2)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc2c1cc(cc2)C(C)C)c1cccnc1
• InChI: InChI=1S/C18H16N2O2/c1-11(2)12-5-6-16-14(8-12)15(18(21)22)9-17(20-16)13-4-3-7-19-10-13/h3-11H,1-2H3,(H,21,22)
• InChIKey: VUQPPTJUDWPEKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05175924
• PubChem SID: 162064328
• PubChem CID: 3998412

CALCULATED PROPERTIES

• Acid pKa: 3.4894965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0218585
• LogD (pH = 7.4): 0.54097944
• Log P: 2.9902155
• Molar Refractivity: 84.0336 cm^3
• Polarizability: 34.835915 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds