3-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid

• ChemBase ID: 814317
• Molecular Formular: C8H7F3N2O2
• Molecular Mass: 220.1485896
• Monoisotopic Mass: 220.04596213
• SMILES: C(=O)(CCc1cnc(cn1)C(F)(F)F)O
• Canonical SMILES: OC(=O)CCc1ncc(nc1)C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O2/c9-8(10,11)6-4-12-5(3-13-6)1-2-7(14)15/h3-4H,1-2H2,(H,14,15)
• InChIKey: ZRHWBNSOVNZMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(trifluoromethyl)pyrazin-2-yl]propanoic acid
• Synonyms: 3-(5-(trifluoromethyl)pyrazin-2-yl)propanoic acid

Database IDs

• CAS Number: 1196156-94-1

CALCULATED PROPERTIES

• Acid pKa: 3.276269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4475707
• LogD (pH = 7.4): -2.673198
• Log P: 0.7578327
• Molar Refractivity: 42.8307 cm^3
• Polarizability: 16.092558 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%