2,5-dimethylpyridine-4-carbaldehyde

• ChemBase ID: 800575
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c1(cc(ncc1C)C)C=O
• Canonical SMILES: O=Cc1cc(C)ncc1C
• InChI: InChI=1S/C8H9NO/c1-6-4-9-7(2)3-8(6)5-10/h3-5H,1-2H3
• InChIKey: LJLMUUHZXOXCPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylpyridine-4-carbaldehyde
• IUPAC Traditional name: 2,5-dimethylpyridine-4-carbaldehyde
• Synonyms: 2,5-DIMETHYLISONICOTINALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0860934
• LogD (pH = 7.4): 1.1125189
• Log P: 1.1128672
• Molar Refractivity: 40.1178 cm^3
• Polarizability: 14.85264 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%