2-chloro-7-ethylquinoline-3-carbaldehyde

• ChemBase ID: 805150
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)C=O)CC
• Canonical SMILES: CCc1ccc2c(c1)nc(c(c2)C=O)Cl
• InChI: InChI=1S/C12H10ClNO/c1-2-8-3-4-9-6-10(7-15)12(13)14-11(9)5-8/h3-7H,2H2,1H3
• InChIKey: QJGNUBYABNVQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-ethylquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-7-ethylquinoline-3-carbaldehyde
• Synonyms: 2-CHLORO-7-ETHYLQUINOLINE-3-CARBOXALDEHYDE

Database IDs

• CAS Number: 169126-00-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6256135
• LogD (pH = 7.4): 3.6256146
• Log P: 3.6256146
• Molar Refractivity: 62.0716 cm^3
• Polarizability: 24.386824 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%