2,5-dichloro-8-methylquinoline-3-carbaldehyde

• ChemBase ID: 805013
• Molecular Formular: C11H7Cl2NO
• Molecular Mass: 240.08538
• Monoisotopic Mass: 238.99046921
• SMILES: c1c(c2c(c(c1)Cl)cc(c(n2)Cl)C=O)C
• Canonical SMILES: O=Cc1cc2c(Cl)ccc(c2nc1Cl)C
• InChI: InChI=1S/C11H7Cl2NO/c1-6-2-3-9(12)8-4-7(5-15)11(13)14-10(6)8/h2-5H,1H3
• InChIKey: MZAQCBDOHHPKOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-8-methylquinoline-3-carbaldehyde
• IUPAC Traditional name: 2,5-dichloro-8-methylquinoline-3-carbaldehyde
• Synonyms: 2,5-DICHLORO-8-METHYLQUINOLINE-3-CARBOXALDEHYDE

Database IDs

• CAS Number: 948291-36-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7850907
• LogD (pH = 7.4): 3.7850907
• Log P: 3.7850907
• Molar Refractivity: 62.2754 cm^3
• Polarizability: 24.418076 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%