2-chloro-5,6,7-trimethoxyquinoline-3-carbaldehyde

• ChemBase ID: 309872
• Molecular Formular: C13H12ClNO4
• Molecular Mass: 281.69168
• Monoisotopic Mass: 281.04548555
• SMILES: c12c(nc(c(c2)C=O)Cl)cc(c(c1OC)OC)OC
• Canonical SMILES: COc1cc2nc(Cl)c(cc2c(c1OC)OC)C=O
• InChI: InChI=1S/C13H12ClNO4/c1-17-10-5-9-8(11(18-2)12(10)19-3)4-7(6-16)13(14)15-9/h4-6H,1-3H3
• InChIKey: BJNANKCDLJBKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,6,7-trimethoxyquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-5,6,7-trimethoxyquinoline-3-carbaldehyde
• Synonyms: 2-chloro-5,6,7-trimethoxy-3-quinolinecarbaldehyde

Database IDs

• CAS Number: 68236-25-9
• MDL Number: MFCD02224032

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1945992
• LogD (pH = 7.4): 2.1946108
• Log P: 2.1946108
• Molar Refractivity: 71.819 cm^3
• Polarizability: 28.35899 Å^3
• Polar Surface Area: 57.65 Å^2