5-fluoro-2-(prop-2-yn-1-yl)pyrimidine

• ChemBase ID: 801902
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: c1(cnc(nc1)CC#C)F
• Canonical SMILES: C#CCc1ncc(cn1)F
• InChI: InChI=1S/C7H5FN2/c1-2-3-7-9-4-6(8)5-10-7/h1,4-5H,3H2
• InChIKey: DUDVYJWUGMHORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(prop-2-yn-1-yl)pyrimidine
• IUPAC Traditional name: 5-fluoro-2-(prop-2-yn-1-yl)pyrimidine
• Synonyms: 5-FLUORO-2-PROP-2-YNYLPYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0241618
• LogD (pH = 7.4): 1.024162
• Log P: 1.024162
• Molar Refractivity: 35.2526 cm^3
• Polarizability: 12.672009 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%