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

• ChemBase ID: 50910
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: c1(c(C(F)(F)F)nc(nc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1C(F)(F)F)C
• InChI: InChI=1S/C7H5F3N2O2/c1-3-11-2-4(6(13)14)5(12-3)7(8,9)10/h2H,1H3,(H,13,14)
• InChIKey: BECLGVAKEOAIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
• Synonyms: 2-Methyl-4-trifluoromethyl-pyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 149771-24-4
• MDL Number: MFCD06409005
• PubChem SID: 162055673
• PubChem CID: 10104416

CALCULATED PROPERTIES

• Acid pKa: 3.7216983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38741887
• LogD (pH = 7.4): -1.9396186
• Log P: 1.3922626
• Molar Refractivity: 40.2046 cm^3
• Polarizability: 14.257763 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false