2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine hydrochloride

• ChemBase ID: 174175
• Molecular Formular: C15H14ClNO
• Molecular Mass: 259.73076
• Monoisotopic Mass: 259.07639175
• SMILES: c1c(nc(cc1)C#Cc1cccc(c1)OC)C.Cl
• Canonical SMILES: COc1cccc(c1)C#Cc1cccc(n1)C.Cl
• InChI: InChI=1S/C15H13NO.ClH/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2;/h3-8,11H,1-2H3;1H
• InChIKey: BWGVEMBFNIKUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine hydrochloride
• IUPAC Traditional name: 2-[2-(3-methoxyphenyl)ethynyl]-6-methylpyridine hydrochloride
• Synonyms: 2-[(3-Methoxyphenyl)ethynyl]-6-methylpyridine Hydrochloride; M-MPEP Hydrochloride; 2-Methyl-6-[(3-methoxyphenyl)ethynyl]pyridine Hydrochloride

Database IDs

• CAS Number: 823198-78-3
• PubChem SID: 164230085
• PubChem CID: 66846253

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2285304
• LogD (pH = 7.4): 3.2360947
• Log P: 3.236192
• Molar Refractivity: 62.4204 cm^3
• Polarizability: 25.895947 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 170-172°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M325893

A novel potent, subtype-selective antagonist of the metabotropic glutamate receptor mGluR-5.

REFERENCES

• Gasparini, F., et al.: Bioorg. Med. Chem. Lett., 12, 407 (2002)