2-methylquinoline-6-carbaldehyde

• ChemBase ID: 92943
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: n1c(ccc2cc(ccc12)C=O)C
• Canonical SMILES: O=Cc1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C11H9NO/c1-8-2-4-10-6-9(7-13)3-5-11(10)12-8/h2-7H,1H3
• InChIKey: WAPQHBBEWPVBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylquinoline-6-carbaldehyde
• IUPAC Traditional name: 2-methylquinoline-6-carbaldehyde
• Synonyms: 2-methyl-6-quinolinecarbaldehyde; 2-Methylquinoline-6-carbaldehyde; 6-Formyl-2-methylquinoline; 2-Methylquinoline-6-carboxaldehyde 97%

Database IDs

• CAS Number: 108166-03-6
• MDL Number: MFCD08060502
• PubChem SID: 162079641
• PubChem CID: 7537486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.895265
• LogD (pH = 7.4): 1.9736725
• Log P: 1.9747729
• Molar Refractivity: 51.1548 cm^3
• Polarizability: 20.649208 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-99°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95+%; 97%