2-methyl-6-(2-phenylethenyl)pyridine

• ChemBase ID: 155113
• Molecular Formular: C14H13N
• Molecular Mass: 195.25972
• Monoisotopic Mass: 195.10479942
• SMILES: Cc1cccc(n1)/C=C/c1ccccc1
• Canonical SMILES: Cc1cccc(n1)/C=C/c1ccccc1
• InChI: InChI=1S/C14H13N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-11H,1H3
• InChIKey: SISOFUCTXZKSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(2-phenylethenyl)pyridine
• IUPAC Traditional name: 2-methyl-6-(2-phenylethenyl)pyridine
• Synonyms: [E]-2-Methyl-6-[2-phenylethenyl]pyridine; SIB 1893

Database IDs

• CAS Number: 7370-21-0
• MDL Number: MFCD02262120
• PubChem SID: 162249251; 24278718
• PubChem CID: 5311432

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2148721
• LogD (pH = 7.4): 3.4562707
• Log P: 3.4604456
• Molar Refractivity: 63.5003 cm^3
• Polarizability: 24.472515 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble18 mg/mL
• Apperance: solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... GRM1(2911), GRM5(2915)

Product Information

• Purity: >99%
• Empirical Formula (Hill Notation): C14H13N

DETAILS

Sigma Aldrich - S9311

Biochem/physiol Actions
Selective and noncompetitive mGlu5 metabotropic glutamate receptor antagonist.