2-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid

• ChemBase ID: 803809
• Molecular Formular: C7H4ClF3N2O2
• Molecular Mass: 240.5670696
• Monoisotopic Mass: 239.99133972
• SMILES: C(C(=O)O)c1nc(cc(n1)C(F)(F)F)Cl
• Canonical SMILES: OC(=O)Cc1nc(Cl)cc(n1)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3N2O2/c8-4-1-3(7(9,10)11)12-5(13-4)2-6(14)15/h1H,2H2,(H,14,15)
• InChIKey: QTAIBDJEBBYTAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid
• IUPAC Traditional name: [4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]acetic acid
• Synonyms: [4-CHLORO-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]ACETIC ACID

Database IDs

• CAS Number: 944902-44-7

CALCULATED PROPERTIES

• Acid pKa: 2.7047734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21872343
• LogD (pH = 7.4): -1.0453601
• Log P: 2.5127234
• Molar Refractivity: 45.1586 cm^3
• Polarizability: 16.411837 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%