2-hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 813400
• Molecular Formular: C6H3F3N2O3
• Molecular Mass: 208.0948296
• Monoisotopic Mass: 208.00957663
• SMILES: c1(c(nc(nc1)O)C(F)(F)F)C(=O)O
• Canonical SMILES: Oc1ncc(c(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C6H3F3N2O3/c7-6(8,9)3-2(4(12)13)1-10-5(14)11-3/h1H,(H,12,13)(H,10,11,14)
• InChIKey: CCCPTIXLRAGZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• Synonyms: 2-HYDROXY-4-(TRIFLUOROMETHYL)PYRIMIDINE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 154934-95-9

CALCULATED PROPERTIES

• Acid pKa: 3.7368014
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41701275
• LogD (pH = 7.4): -1.944033
• Log P: 1.3462379
• Molar Refractivity: 37.5071 cm^3
• Polarizability: 13.334558 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%