4-(trifluoromethyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 287722
• Molecular Formular: C6H3F3N2O2
• Molecular Mass: 192.0954296
• Monoisotopic Mass: 192.01466201
• SMILES: O=C(c1cncnc1C(F)(F)F)O
• Canonical SMILES: OC(=O)c1cncnc1C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O2/c7-6(8,9)4-3(5(12)13)1-10-2-11-4/h1-2H,(H,12,13)
• InChIKey: OQHVVOYDDRBQRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• Synonyms: 4-(Trifluoromethyl)pyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 220880-12-6
• PubChem SID: 180673253
• PubChem CID: 11608075

CALCULATED PROPERTIES

• Acid pKa: 3.6730566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8538962
• LogD (pH = 7.4): -2.3451424
• Log P: 0.9710172
• Molar Refractivity: 35.5802 cm^3
• Polarizability: 12.5770235 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%