6-ethyl-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 57054
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: c1(ccc2c(c1)c(cc(n2)c1ccccc1)C(=O)O)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H15NO2/c1-2-12-8-9-16-14(10-12)15(18(20)21)11-17(19-16)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,20,21)
• InChIKey: OKIHUXGUSZRWMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-phenylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-ethyl-2-phenylquinoline-4-carboxylic acid
• Synonyms: 6-Ethyl-2-phenylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 436091-45-1
• MDL Number: MFCD03422005
• PubChem SID: 162061817
• PubChem CID: 1133600

CALCULATED PROPERTIES

• Acid pKa: 3.5855825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8581545
• LogD (pH = 7.4): 1.4273262
• Log P: 4.779549
• Molar Refractivity: 81.6419 cm^3
• Polarizability: 33.930603 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false