4,5-dimethylpyridine-2-carbaldehyde

• ChemBase ID: 800574
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: n1c(cc(c(c1)C)C)C=O
• Canonical SMILES: O=Cc1ncc(c(c1)C)C
• InChI: InChI=1S/C8H9NO/c1-6-3-8(5-10)9-4-7(6)2/h3-5H,1-2H3
• InChIKey: CRKMIPWNDDPKJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1083279
• LogD (pH = 7.4): 2.1686313
• Log P: 2.1694617
• Molar Refractivity: 40.1823 cm^3
• Polarizability: 14.855019 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%