2-chloro-7,8-dimethylquinoline-3-carbaldehyde

• ChemBase ID: 813079
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: c1(c(c2c(cc1)cc(c(n2)Cl)C=O)C)C
• Canonical SMILES: O=Cc1cc2ccc(c(c2nc1Cl)C)C
• InChI: InChI=1S/C12H10ClNO/c1-7-3-4-9-5-10(6-15)12(13)14-11(9)8(7)2/h3-6H,1-2H3
• InChIKey: ISBVEHFRQCFGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7,8-dimethylquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-7,8-dimethylquinoline-3-carbaldehyde
• Synonyms: 2-CHLORO-7,8-DIMETHYLQUINOLINE-3-CARBOXALDEHYDE

Database IDs

• CAS Number: 323196-70-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6944659
• LogD (pH = 7.4): 3.6944675
• Log P: 3.6944675
• Molar Refractivity: 62.5118 cm^3
• Polarizability: 24.307076 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%