2-chloro-6-ethoxyquinoline-3-carbaldehyde

• ChemBase ID: 816289
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: c1cc2c(cc1OCC)cc(c(n2)Cl)C=O
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(n2)Cl)C=O
• InChI: InChI=1S/C12H10ClNO2/c1-2-16-10-3-4-11-8(6-10)5-9(7-15)12(13)14-11/h3-7H,2H2,1H3
• InChIKey: BNLBYGHJJYCBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-ethoxyquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-6-ethoxyquinoline-3-carbaldehyde
• Synonyms: 2-CHLORO-6-ETHOXYQUINOLINE-3-CARBOXALDEHYDE

Database IDs

• CAS Number: 281208-98-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8667607
• LogD (pH = 7.4): 2.8667614
• Log P: 2.8667614
• Molar Refractivity: 63.6412 cm^3
• Polarizability: 25.131687 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%