6-(2,3-dimethylphenyl)pyridine-3-carbaldehyde

• ChemBase ID: 812164
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: n1cc(ccc1c1c(c(ccc1)C)C)C=O
• Canonical SMILES: O=Cc1ccc(nc1)c1cccc(c1C)C
• InChI: InChI=1S/C14H13NO/c1-10-4-3-5-13(11(10)2)14-7-6-12(9-16)8-15-14/h3-9H,1-2H3
• InChIKey: DUVJYKDWGONFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dimethylphenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(2,3-dimethylphenyl)pyridine-3-carbaldehyde
• Synonyms: 6-(2,3-DIMETHYL-PHENYL)-PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 924817-85-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5265772
• LogD (pH = 7.4): 3.5279763
• Log P: 3.5279942
• Molar Refractivity: 65.3317 cm^3
• Polarizability: 25.87466 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%