5-({[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}methyl)furan-2-carboxylic acid

• ChemBase ID: 97120
• Molecular Formular: C12H8F3NO3S
• Molecular Mass: 303.2570296
• Monoisotopic Mass: 303.01769878
• SMILES: o1c(ccc1C(=O)O)CSc1ncc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(o1)CSc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H8F3NO3S/c13-12(14,15)7-1-4-10(16-5-7)20-6-8-2-3-9(19-8)11(17)18/h1-5H,6H2,(H,17,18)
• InChIKey: MYDIGMNTURCKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}methyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-({[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}methyl)furan-2-carboxylic acid
• Synonyms: 5-({[5-(trifluoromethyl)-2-pyridyl]thio}methyl)-2-furoic acid; 2-(5-Carboxyfurfurylthio)-5-(trifluoromethyl)pyridine; 5-[5-(Trifluoromethyl)pyridin-2-yl]thiomethyl)-2-furoic acid 97%

Database IDs

• CAS Number: 238742-86-4
• MDL Number: MFCD00099971
• PubChem SID: 162083737
• PubChem CID: 2736458

CALCULATED PROPERTIES

• Acid pKa: 3.175272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6028481
• LogD (pH = 7.4): -0.50035065
• Log P: 2.6383479
• Molar Refractivity: 67.2876 cm^3
• Polarizability: 24.482145 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-178°C

Safety Information

• Storage Warning: Irritant/Stench

Product Information

• Purity: 97%