6-ethyl-4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 12849
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(ccc2c(c1)c(c(cn2)C(=O)O)O)CC
• Canonical SMILES: CCc1ccc2c(c1)c(O)c(cn2)C(=O)O
• InChI: InChI=1S/C12H11NO3/c1-2-7-3-4-10-8(5-7)11(14)9(6-13-10)12(15)16/h3-6H,2H2,1H3,(H,13,14)(H,15,16)
• InChIKey: RESVKOSPFKHQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-ethyl-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 6-ETHYL-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID; 6-Ethyl-4-hydroxy-quinoline-3-carboxylic acid

Database IDs

• CAS Number: 103802-41-1
• MDL Number: MFCD02217056
• PubChem SID: 160976156
• PubChem CID: 721200

CALCULATED PROPERTIES

• Acid pKa: 3.7186952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0937539
• LogD (pH = 7.4): -0.28391266
• Log P: 3.0929081
• Molar Refractivity: 58.8586 cm^3
• Polarizability: 23.476345 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%