3-ethyl-8-methoxyquinoline

• ChemBase ID: 796189
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c1c(c2c(cc1)cc(cn2)CC)OC
• Canonical SMILES: CCc1cnc2c(c1)cccc2OC
• InChI: InChI=1S/C12H13NO/c1-3-9-7-10-5-4-6-11(14-2)12(10)13-8-9/h4-8H,3H2,1-2H3
• InChIKey: QBVUVMNSJBCGOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-8-methoxyquinoline
• IUPAC Traditional name: 3-ethyl-8-methoxyquinoline
• Synonyms: 3-Ethyl-8-Methoxyquinoline

Database IDs

• CAS Number: 112955-03-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9288435
• LogD (pH = 7.4): 2.9311893
• Log P: 2.9312193
• Molar Refractivity: 56.0847 cm^3
• Polarizability: 23.133415 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%