5-(trifluoromethyl)pyrimidine-2-carboxylic acid

• ChemBase ID: 66223
• Molecular Formular: C6H3F3N2O2
• Molecular Mass: 192.0954296
• Monoisotopic Mass: 192.01466201
• SMILES: c1(ncc(cn1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(cn1)C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O2/c7-6(8,9)3-1-10-4(5(12)13)11-2-3/h1-2H,(H,12,13)
• InChIKey: DMTVPKVFQQWGID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)pyrimidine-2-carboxylic acid
• Synonyms: 5-(Trifluoromethyl)pyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 944905-44-6
• MDL Number: MFCD10696955
• PubChem SID: 162031962
• PubChem CID: 53404423

CALCULATED PROPERTIES

• Acid pKa: 2.2866642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9282815
• LogD (pH = 7.4): -2.3888357
• Log P: 1.1915346
• Molar Refractivity: 35.6131 cm^3
• Polarizability: 12.582695 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: 98%