2-ethynyl-5-methylpyrimidine

• ChemBase ID: 814018
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: c1(cnc(nc1)C#C)C
• Canonical SMILES: C#Cc1ncc(cn1)C
• InChI: InChI=1S/C7H6N2/c1-3-7-8-4-6(2)5-9-7/h1,4-5H,2H3
• InChIKey: ZDVLJTIAKJAHJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196146-85-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4142153
• LogD (pH = 7.4): 1.4142205
• Log P: 1.4142205
• Molar Refractivity: 32.5967 cm^3
• Polarizability: 12.884127 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%