5-ethynyl-2-methylpyrimidine

• ChemBase ID: 814007
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: c1(cnc(nc1)C)C#C
• Canonical SMILES: C#Cc1cnc(nc1)C
• InChI: InChI=1S/C7H6N2/c1-3-7-4-8-6(2)9-5-7/h1,4-5H,2H3
• InChIKey: LHWRETGSZBTVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-2-methylpyrimidine
• IUPAC Traditional name: 5-ethynyl-2-methylpyrimidine
• Synonyms: 5-ethynyl-2-methylpyrimidine

Database IDs

• CAS Number: 1196153-50-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7279745
• LogD (pH = 7.4): 0.72802764
• Log P: 0.7280283
• Molar Refractivity: 32.519 cm^3
• Polarizability: 12.879144 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%