2-methylquinoline-4-carbaldehyde

• ChemBase ID: 270768
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: n1c2c(c(cc1C)C=O)cccc2
• Canonical SMILES: O=Cc1cc(C)nc2c1cccc2
• InChI: InChI=1S/C11H9NO/c1-8-6-9(7-13)10-4-2-3-5-11(10)12-8/h2-7H,1H3
• InChIKey: NZNFCDOWRMQIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylquinoline-4-carbaldehyde
• IUPAC Traditional name: 2-methylquinoline-4-carbaldehyde
• Synonyms: 2-methylquinoline-4-carbaldehyde; 2-METHYLQUINOLINE-4-CARBOXALDEHYDE

Database IDs

• CAS Number: 6760-22-1
• MDL Number: MFCD08052651
• PubChem SID: 164326678
• PubChem CID: 13566834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9721333
• LogD (pH = 7.4): 1.9747397
• Log P: 1.9747729
• Molar Refractivity: 51.1548 cm^3
• Polarizability: 20.65465 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.451

Product Information

• Purity: 95%; 98%