6-tert-butyl-2-methylpyridine-3-carbaldehyde

• ChemBase ID: 804521
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c1c(c(nc(c1)C(C)(C)C)C)C=O
• Canonical SMILES: O=Cc1ccc(nc1C)C(C)(C)C
• InChI: InChI=1S/C11H15NO/c1-8-9(7-13)5-6-10(12-8)11(2,3)4/h5-7H,1-4H3
• InChIKey: CADDXAFTDOHBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-2-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 6-tert-butyl-2-methylpyridine-3-carbaldehyde
• Synonyms: 6-TERT-BUTYL-2-METHYLNICOTINALDEHYDE

Database IDs

• CAS Number: 545394-63-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.407992
• LogD (pH = 7.4): 2.5285697
• Log P: 2.5303526
• Molar Refractivity: 53.3705 cm^3
• Polarizability: 20.379477 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%