2-ethyl-4-methylquinoline-3-carboxylic acid

• ChemBase ID: 249791
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1(c(c2c(nc1CC)cccc2)C)C(=O)O
• Canonical SMILES: CCc1nc2ccccc2c(c1C(=O)O)C
• InChI: InChI=1S/C13H13NO2/c1-3-10-12(13(15)16)8(2)9-6-4-5-7-11(9)14-10/h4-7H,3H2,1-2H3,(H,15,16)
• InChIKey: IUFJNWLWHFICKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-ethyl-4-methylquinoline-3-carboxylic acid
• Synonyms: 2-ethyl-4-methylquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD07323952
• PubChem SID: 164305701
• PubChem CID: 4962687

CALCULATED PROPERTIES

• Acid pKa: 2.1592855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0720438
• LogD (pH = 7.4): -0.08800001
• Log P: 1.2405497
• Molar Refractivity: 61.4951 cm^3
• Polarizability: 24.646547 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 156°C
• Hydrophobicity(logP): 2.51

Product Information

• Purity: 95%