4-ethynylpyrimidine

• ChemBase ID: 814003
• Molecular Formular: C6H4N2
• Molecular Mass: 104.10936
• Monoisotopic Mass: 104.03744814
• SMILES: c1c(ncnc1)C#C
• Canonical SMILES: C#Cc1ccncn1
• InChI: InChI=1S/C6H4N2/c1-2-6-3-4-7-5-8-6/h1,3-5H
• InChIKey: AKGBOZVXBXBRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynylpyrimidine
• IUPAC Traditional name: 4-ethynylpyrimidine
• Synonyms: 4-ethynylpyrimidine

Database IDs

• CAS Number: 1196146-58-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.58637553
• LogD (pH = 7.4): 0.5864205
• Log P: 0.5864211
• Molar Refractivity: 27.5226 cm^3
• Polarizability: 11.114265 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%