2-[5-(trifluoromethyl)pyrazin-2-yl]acetic acid

• ChemBase ID: 814312
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: C(C(=O)O)c1cnc(cn1)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1ncc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-11-4(2-12-5)1-6(13)14/h2-3H,1H2,(H,13,14)
• InChIKey: FLRAWHNSRCJYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196151-33-3

CALCULATED PROPERTIES

• Acid pKa: 2.9845674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6514829
• LogD (pH = 7.4): -2.6512046
• Log P: 0.8251984
• Molar Refractivity: 38.2815 cm^3
• Polarizability: 14.333407 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%