5-(2,5-dimethylphenyl)pyridine-3-carbaldehyde

• ChemBase ID: 811592
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: n1cc(cc(c1)c1c(ccc(c1)C)C)C=O
• Canonical SMILES: O=Cc1cncc(c1)c1cc(C)ccc1C
• InChI: InChI=1S/C14H13NO/c1-10-3-4-11(2)14(5-10)13-6-12(9-16)7-15-8-13/h3-9H,1-2H3
• InChIKey: AHJLVBZIICENRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethylphenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(2,5-dimethylphenyl)pyridine-3-carbaldehyde
• Synonyms: 5-(2,5-DIMETHYLPHENYL)PYRIDINE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.138334
• LogD (pH = 7.4): 3.1420956
• Log P: 3.142144
• Molar Refractivity: 65.7037 cm^3
• Polarizability: 25.872328 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%