6-(2,5-dimethylphenyl)pyridine-2-carbaldehyde

• ChemBase ID: 811490
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: n1c(cccc1c1c(ccc(c1)C)C)C=O
• Canonical SMILES: O=Cc1cccc(n1)c1cc(C)ccc1C
• InChI: InChI=1S/C14H13NO/c1-10-6-7-11(2)13(8-10)14-5-3-4-12(9-16)15-14/h3-9H,1-2H3
• InChIKey: XBVTXLJANYYFTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dimethylphenyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-(2,5-dimethylphenyl)pyridine-2-carbaldehyde
• Synonyms: 6-(2,5-DIMETHYLPHENYL)PYRIDINE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2019434
• LogD (pH = 7.4): 4.20253
• Log P: 4.2025375
• Molar Refractivity: 64.9465 cm^3
• Polarizability: 25.87891 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%