2-(trifluoromethyl)pyrimidine-4-carboxylic acid

• ChemBase ID: 289024
• Molecular Formular: C6H3F3N2O2
• Molecular Mass: 192.0954296
• Monoisotopic Mass: 192.01466201
• SMILES: O=C(c1nc(C(F)(F)F)ncc1)O
• Canonical SMILES: OC(=O)c1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O2/c7-6(8,9)5-10-2-1-3(11-5)4(12)13/h1-2H,(H,12,13)
• InChIKey: HGFBZPMMYNDNLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-(trifluoromethyl)pyrimidine-4-carboxylic acid
• Synonyms: 2-(Trifluoromethyl)pyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 878742-59-7
• MDL Number: MFCD15526666
• PubChem SID: 180674555
• PubChem CID: 46835572

CALCULATED PROPERTIES

• Acid pKa: 3.4598813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4533655
• LogD (pH = 7.4): -1.851727
• Log P: 1.5786477
• Molar Refractivity: 35.2411 cm^3
• Polarizability: 12.583857 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%