5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxylic acid

• ChemBase ID: 12329
• Molecular Formular: C9H4F3NO2S
• Molecular Mass: 247.1937696
• Monoisotopic Mass: 246.99148403
• SMILES: c12c(cc(c(n1)C(F)(F)F)C(=O)O)scc2
• Canonical SMILES: OC(=O)c1cc2sccc2nc1C(F)(F)F
• InChI: InChI=1S/C9H4F3NO2S/c10-9(11,12)7-4(8(14)15)3-6-5(13-7)1-2-16-6/h1-3H,(H,14,15)
• InChIKey: KKNFNNOZJDSWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxylic acid
• Synonyms: 5-(Trifluoromethyl)thieno[3,2-b]pyridine-6-carboxylic acid

Database IDs

• CAS Number: 243977-22-2
• MDL Number: MFCD00203137
• PubChem SID: 160975636
• PubChem CID: 2777835

CALCULATED PROPERTIES

• Acid pKa: 3.6011894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0445129
• LogD (pH = 7.4): -0.40389636
• Log P: 2.9387302
• Molar Refractivity: 49.7271 cm^3
• Polarizability: 19.2679 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-208°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false