2-chloro-6,8-dimethylquinoline-3-carbaldehyde

• ChemBase ID: 813080
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: c1c(c2c(cc1C)cc(c(n2)Cl)C=O)C
• Canonical SMILES: O=Cc1cc2cc(C)cc(c2nc1Cl)C
• InChI: InChI=1S/C12H10ClNO/c1-7-3-8(2)11-9(4-7)5-10(6-15)12(13)14-11/h3-6H,1-2H3
• InChIKey: FXUMJBPZONRYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6,8-dimethylquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-6,8-dimethylquinoline-3-carbaldehyde
• Synonyms: 2-CHLORO-6,8-DIMETHYLQUINOLINE-3-CARBOXALDEHYDE

Database IDs

• CAS Number: 73568-31-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6944666
• LogD (pH = 7.4): 3.6944675
• Log P: 3.6944675
• Molar Refractivity: 62.5118 cm^3
• Polarizability: 24.305965 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%