3-ethyl-2-propylquinoline-4-carboxylic acid

• ChemBase ID: 229115
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1(c(c(nc2c1cccc2)CCC)CC)C(=O)O
• Canonical SMILES: CCCc1nc2ccccc2c(c1CC)C(=O)O
• InChI: InChI=1S/C15H17NO2/c1-3-7-12-10(4-2)14(15(17)18)11-8-5-6-9-13(11)16-12/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18)
• InChIKey: UVUBXMWGFOOGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-propylquinoline-4-carboxylic acid
• IUPAC Traditional name: 3-ethyl-2-propylquinoline-4-carboxylic acid
• Synonyms: 3-Ethyl-2-propyl-quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD02725648
• PubChem SID: 164285025
• PubChem CID: 2384587

CALCULATED PROPERTIES

• Acid pKa: 2.406063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9153866
• LogD (pH = 7.4): 0.61562884
• Log P: 3.5620618
• Molar Refractivity: 70.6971 cm^3
• Polarizability: 28.340189 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 3.818

Product Information

• Purity: 95%