6-(trifluoromethyl)pyrimidine-4-carboxylic acid

• ChemBase ID: 804465
• Molecular Formular: C6H3F3N2O2
• Molecular Mass: 192.0954296
• Monoisotopic Mass: 192.01466201
• SMILES: c1c(ncnc1C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ncnc(c1)C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O2/c7-6(8,9)4-1-3(5(12)13)10-2-11-4/h1-2H,(H,12,13)
• InChIKey: IGXLCQPTBOJNPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-(trifluoromethyl)pyrimidine-4-carboxylic acid
• Synonyms: 6-(TRIFLUOROMETHYL)PYRIMIDINE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 933721-99-4

CALCULATED PROPERTIES

• Acid pKa: 3.456894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6791044
• LogD (pH = 7.4): -2.03178
• Log P: 1.3568676
• Molar Refractivity: 35.2082 cm^3
• Polarizability: 12.580279 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%