2-chloro-6,7-dimethoxyquinoline-3-carbaldehyde

• ChemBase ID: 311902
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)C=O)Cl
• Canonical SMILES: COc1cc2nc(Cl)c(cc2cc1OC)C=O
• InChI: InChI=1S/C12H10ClNO3/c1-16-10-4-7-3-8(6-15)12(13)14-9(7)5-11(10)17-2/h3-6H,1-2H3
• InChIKey: CCJKLPYJNAHFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6,7-dimethoxyquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-6,7-dimethoxyquinoline-3-carbaldehyde
• Synonyms: 2-chloro-6,7-dimethoxy-3-quinolinecarbaldehyde

Database IDs

• CAS Number: 68236-23-7
• MDL Number: MFCD02049246

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.35228
• LogD (pH = 7.4): 2.352282
• Log P: 2.352282
• Molar Refractivity: 65.3558 cm^3
• Polarizability: 25.81776 Å^3
• Polar Surface Area: 48.42 Å^2