ethyl 2-[5-(trifluoromethyl)pyrazin-2-yl]acetate

• ChemBase ID: 814428
• Molecular Formular: C9H9F3N2O2
• Molecular Mass: 234.1751696
• Monoisotopic Mass: 234.0616122
• SMILES: O(C(=O)Cc1cnc(cn1)C(F)(F)F)CC
• Canonical SMILES: CCOC(=O)Cc1ncc(nc1)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O2/c1-2-16-8(15)3-6-4-14-7(5-13-6)9(10,11)12/h4-5H,2-3H2,1H3
• InChIKey: FAGRQKBDICTLGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[5-(trifluoromethyl)pyrazin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[5-(trifluoromethyl)pyrazin-2-yl]acetate
• Synonyms: ethyl 2-(5-(trifluoromethyl)pyrazin-2-yl)acetate

Database IDs

• CAS Number: 1196157-24-0

CALCULATED PROPERTIES

• Acid pKa: 19.424263
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3279003
• LogD (pH = 7.4): 1.3279004
• Log P: 1.3279004
• Molar Refractivity: 47.7992 cm^3
• Polarizability: 18.07867 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%