2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-methylpyridine

• ChemBase ID: 173915
• Molecular Formular: C15H15NO
• Molecular Mass: 225.2857
• Monoisotopic Mass: 225.11536411
• SMILES: c1(cccc(c1)/C=C/c1nc(ccc1)C)OC
• Canonical SMILES: COc1cccc(c1)/C=C/c1cccc(n1)C
• InChI: InChI=1S/C15H15NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-11H,1-2H3/b10-9+
• InChIKey: PKLPQOYRNKZJOV-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-methylpyridine
• IUPAC Traditional name: 2-[(E)-2-(3-methoxyphenyl)ethenyl]-6-methylpyridine
• Synonyms: 2-[2-(3-Methoxyphenyl)ethenyl]-6-methyl-pyridine; 2-Methyl-6-[(3-methoxyphenyl)ethenyl]pyridine

Database IDs

• CAS Number: 219911-88-3
• PubChem SID: 164229825
• PubChem CID: 18763251

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0575578
• LogD (pH = 7.4): 3.2986073
• Log P: 3.3027744
• Molar Refractivity: 69.9635 cm^3
• Polarizability: 26.937496 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M320360

Used in the preparation of pyridine derivatives used in the treatment of disorders mediated by mGluR5.