2-methyl-6-(2-phenylethynyl)pyridine hydrochloride

• ChemBase ID: 132927
• Molecular Formular: C14H12ClN
• Molecular Mass: 229.70478
• Monoisotopic Mass: 229.06582707
• SMILES: Cc1cccc(n1)C#Cc1ccccc1.Cl
• Canonical SMILES: Cc1cccc(n1)C#Cc1ccccc1.Cl
• InChI: InChI=1S/C14H11N.ClH/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13;/h2-9H,1H3;1H
• InChIKey: PKDHDJBNEKXCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(2-phenylethynyl)pyridine hydrochloride
• IUPAC Traditional name: MPEP hydrochloride
• Synonyms: MPEP hydrochloride; 6-Methyl-2-(phenylethynyl)pyridine hydrochloride

Database IDs

• CAS Number: 219911-35-0
• MDL Number: MFCD02262119
• PubChem SID: 162227204; 24278557
• PubChem CID: 9794588

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3861864
• LogD (pH = 7.4): 3.3937657
• Log P: 3.3938632
• Molar Refractivity: 55.9572 cm^3
• Polarizability: 23.417192 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥10 mg/mL; H2O: ≥10 mg/mL
• Apperance: off-white to light tan solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: room temp

Pharmacology Properties

• Gene Information: human ... GRIN2B(2904), GRM5(2915)rat ... Grm5(24418)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - M5435

Biochem/physiol Actions
Highly selective, non-competitive mGluR5 metabotropic glutamate receptor antagonist.