2-ethynyl-5-methylpyridine

• ChemBase ID: 89713
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: n1c(ccc(c1)C)C#C
• Canonical SMILES: C#Cc1ccc(cn1)C
• InChI: InChI=1S/C8H7N/c1-3-8-5-4-7(2)6-9-8/h1,4-6H,2H3
• InChIKey: RENKQEMYPXHMKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-5-methylpyridine
• IUPAC Traditional name: 2-ethynyl-5-methylpyridine
• Synonyms: 6-Ethynyl-3-picoline; (5-Methylpyridin-2-yl)acetylene; 2-Ethynyl-5-methylpyridine

Database IDs

• CAS Number: 30413-61-7
• MDL Number: MFCD13175240
• PubChem SID: 162076576
• PubChem CID: 13400634

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7911311
• LogD (pH = 7.4): 1.805494
• Log P: 1.8056804
• Molar Refractivity: 33.7426 cm^3
• Polarizability: 13.788547 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-99°C/24mm

Safety Information

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