6-(trifluoromethyl)pyrazine-2-carboxylic acid

• ChemBase ID: 813791
• Molecular Formular: C6H3F3N2O2
• Molecular Mass: 192.0954296
• Monoisotopic Mass: 192.01466201
• SMILES: c1c(nc(cn1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(n1)C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O2/c7-6(8,9)4-2-10-1-3(11-4)5(12)13/h1-2H,(H,12,13)
• InChIKey: XSTQESYINDCIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 6-(trifluoromethyl)pyrazine-2-carboxylic acid
• Synonyms: 6-(trifluoromethyl)pyrazine-2-carboxylic acid

Database IDs

• CAS Number: 1060812-74-9

CALCULATED PROPERTIES

• Acid pKa: 3.3899074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2521938
• LogD (pH = 7.4): -2.560413
• Log P: 0.845033
• Molar Refractivity: 34.2301 cm^3
• Polarizability: 12.578314 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%