7-methylquinoline-3-carbaldehyde

• ChemBase ID: 803115
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: c1(cc2c(cc1)cc(cn2)C=O)C
• Canonical SMILES: O=Cc1cnc2c(c1)ccc(c2)C
• InChI: InChI=1S/C11H9NO/c1-8-2-3-10-5-9(7-13)6-12-11(10)4-8/h2-7H,1H3
• InChIKey: AHHMSCOUJVNQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methylquinoline-3-carbaldehyde
• IUPAC Traditional name: 7-methylquinoline-3-carbaldehyde
• Synonyms: 7-METHYL-3-QUINOLINECARBOXALDEHYDE

Database IDs

• CAS Number: 80231-38-5

CALCULATED PROPERTIES

• Molar Refractivity: 51.6045 cm^3
• Polarizability: 20.651775 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3509097
• LogD (pH = 7.4): 2.3567493
• Log P: 2.3568242

PROPERTIES

Product Information

• Purity: 98%