2-chloro-5,7-dimethylquinoline-3-carbaldehyde

• ChemBase ID: 813082
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: c1(cc2c(c(c1)C)cc(c(n2)Cl)C=O)C
• Canonical SMILES: O=Cc1cc2c(C)cc(cc2nc1Cl)C
• InChI: InChI=1S/C12H10ClNO/c1-7-3-8(2)10-5-9(6-15)12(13)14-11(10)4-7/h3-6H,1-2H3
• InChIKey: DIMGKYRNZAHUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,7-dimethylquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-5,7-dimethylquinoline-3-carbaldehyde
• Synonyms: 2-CHLORO-5,7-DIMETHYLQUINOLINE-3-CARBOXALDEHYDE

Database IDs

• CAS Number: 482639-32-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6944635
• LogD (pH = 7.4): 3.6944673
• Log P: 3.6944675
• Molar Refractivity: 62.5118 cm^3
• Polarizability: 24.307793 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%