6-ethoxyquinoline-3-carboxylic acid

• ChemBase ID: 805286
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1cc2c(cc1OCC)cc(cn2)C(=O)O
• Canonical SMILES: CCOc1ccc2c(c1)cc(cn2)C(=O)O
• InChI: InChI=1S/C12H11NO3/c1-2-16-10-3-4-11-8(6-10)5-9(7-13-11)12(14)15/h3-7H,2H2,1H3,(H,14,15)
• InChIKey: MMWHGHXYULTUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-ethoxyquinoline-3-carboxylic acid
• Synonyms: 6-ETHOXYQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 948289-86-9

CALCULATED PROPERTIES

• Acid pKa: 3.977843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2319946
• LogD (pH = 7.4): -1.2970575
• Log P: 1.5965834
• Molar Refractivity: 58.4473 cm^3
• Polarizability: 23.624348 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%