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

• ChemBase ID: 29831
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: c1(nc(c(cn1)C(=O)O)C)C(F)(F)F
• Canonical SMILES: OC(=O)c1cnc(nc1C)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c1-3-4(5(13)14)2-11-6(12-3)7(8,9)10/h2H,1H3,(H,13,14)
• InChIKey: BURXOXYGSJVOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 306960-74-7
• MDL Number: MFCD11100557
• PubChem SID: 160993138
• PubChem CID: 10512447

CALCULATED PROPERTIES

• Acid pKa: 3.6172094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48775867
• LogD (pH = 7.4): -1.9831465
• Log P: 1.3922626
• Molar Refractivity: 40.2046 cm^3
• Polarizability: 14.259952 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

Product Information

• Purity: 97%