2-(pyridin-2-yl)-6-(trifluoromethyl)pyrimidine-4-thiol

• ChemBase ID: 41274
• Molecular Formular: C10H6F3N3S
• Molecular Mass: 257.2349496
• Monoisotopic Mass: 257.02345287
• SMILES: c1(nc(cc(n1)C(F)(F)F)S)c1ncccc1
• Canonical SMILES: Sc1nc(nc(c1)C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C10H6F3N3S/c11-10(12,13)7-5-8(17)16-9(15-7)6-3-1-2-4-14-6/h1-5H,(H,15,16,17)
• InChIKey: BKGNKTHLKVJCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-6-(trifluoromethyl)pyrimidine-4-thiol
• IUPAC Traditional name: 2-(pyridin-2-yl)-6-(trifluoromethyl)pyrimidine-4-thiol
• Synonyms: 4-Mercapto-2-(pyrid-2-yl)-6-(trifluoromethyl)pyrimidine; 2-(Pyridin-2-yl)-4-thio-6-(trifluoromethyl)pyrimidine; 2-(2-Pyridinyl)-6-(trifluoromethyl)-4-pyrimidinethiol

Database IDs

• CAS Number: 338418-16-9
• MDL Number: MFCD00139802
• PubChem SID: 162046037
• PubChem CID: 2775244

CALCULATED PROPERTIES

• Acid pKa: 6.8270183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5017333
• LogD (pH = 7.4): 2.8995008
• Log P: 3.5210311
• Molar Refractivity: 69.5295 cm^3
• Polarizability: 22.103098 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 148 °C; 145-148°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%