3-ethenyl(2H4)pyridine

• ChemBase ID: 179526
• Molecular Formular: C7H7N
• Molecular Mass: 105.13718
• Monoisotopic Mass: 105.05784923
• SMILES: n1cccc(c1)C=C
• Canonical SMILES: C=Cc1cccnc1
• InChI: InChI=1S/C7H7N/c1-2-7-4-3-5-8-6-7/h2-6H,1H2
• InChIKey: DPZYLEIWHTWHCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethenyl(^2H₄)pyridine
• IUPAC Traditional name: 3-ethenyl(^2H₄)pyridine
• Synonyms: 3-Vinyl-pyridine-d4; 3-Ethenyl-pyridine-d4; 3-Vinylpyridine-d4

Database IDs

• PubChem SID: 164235436
• PubChem CID: 45040690

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4016907
• LogD (pH = 7.4): 1.4909749
• Log P: 1.4922755
• Molar Refractivity: 33.5874 cm^3
• Polarizability: 13.006922 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Orange Oil
• Boiling Point: 85°C/ 10mm Hg.

Safety Information

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