3-ethynyl-5-methylpyridine

• ChemBase ID: 89707
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: n1cc(cc(c1)C)C#C
• Canonical SMILES: Cc1cc(cnc1)C#C
• InChI: InChI=1S/C8H7N/c1-3-8-4-7(2)5-9-6-8/h1,4-6H,2H3
• InChIKey: FXIMYOJUVHJRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynyl-5-methylpyridine
• IUPAC Traditional name: 3-ethynyl-5-methylpyridine
• Synonyms: (5-Methylpyridin-3-yl)acetylene; 5-Ethynyl-3-picoline; 3-Ethynyl-5-methylpyridine

Database IDs

• CAS Number: 30413-53-7
• MDL Number: MFCD13175246
• PubChem SID: 162076570
• PubChem CID: 53687019

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.361597
• LogD (pH = 7.4): 1.4190332
• Log P: 1.4198301
• Molar Refractivity: 34.1146 cm^3
• Polarizability: 13.786071 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon