4-ethynyl-2-methylpyridine

• ChemBase ID: 89711
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: n1c(cc(cc1)C#C)C
• Canonical SMILES: C#Cc1ccnc(c1)C
• InChI: InChI=1S/C8H7N/c1-3-8-4-5-9-7(2)6-8/h1,4-6H,2H3
• InChIKey: IBKIVAAQROPWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-2-methylpyridine
• IUPAC Traditional name: 4-ethynyl-2-methylpyridine
• Synonyms: 4-Ethynyl-2-picoline; (2-Methylpyridin-4-yl)acetylene; 4-Ethynyl-2-methylpyridine

Database IDs

• CAS Number: 30413-56-0
• MDL Number: MFCD13175243
• PubChem SID: 162076574
• PubChem CID: 56972343

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.773348
• LogD (pH = 7.4): 1.0330771
• Log P: 1.0377789
• Molar Refractivity: 33.6649 cm^3
• Polarizability: 13.783804 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

Product Information

• Purity: 98%