ethyl 2-(5-fluoropyrimidin-2-yl)acetate

• ChemBase ID: 292392
• Molecular Formular: C8H9FN2O2
• Molecular Mass: 184.1676632
• Monoisotopic Mass: 184.06480576
• SMILES: CCOC(=O)Cc1ncc(F)cn1
• Canonical SMILES: CCOC(=O)Cc1ncc(cn1)F
• InChI: InChI=1S/C8H9FN2O2/c1-2-13-8(12)3-7-10-4-6(9)5-11-7/h4-5H,2-3H2,1H3
• InChIKey: VXNNWKGWHULBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-fluoropyrimidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-fluoropyrimidin-2-yl)acetate
• Synonyms: Ethyl 2-(5-fluoropyrimidin-2-yl)acetate

Database IDs

• CAS Number: 1196151-66-2
• PubChem SID: 180677923
• PubChem CID: 70701063

CALCULATED PROPERTIES

• Acid pKa: 19.532202
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9698197
• LogD (pH = 7.4): 0.9698199
• Log P: 0.9698199
• Molar Refractivity: 43.4249 cm^3
• Polarizability: 16.47343 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%