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

• ChemBase ID: 255645
• Molecular Formular: C10H6F3NO2S
• Molecular Mass: 261.2203496
• Monoisotopic Mass: 261.0071341
• SMILES: c1(sc2nc(C(F)(F)F)ccc2c1C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)ccc(n2)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO2S/c1-4-5-2-3-6(10(11,12)13)14-8(5)17-7(4)9(15)16/h2-3H,1H3,(H,15,16)
• InChIKey: YQFPXXJYFPGXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971626
• PubChem SID: 164311555
• PubChem CID: 25343315

CALCULATED PROPERTIES

• Acid pKa: 3.153285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2451512
• LogD (pH = 7.4): 0.11289819
• Log P: 3.5662029
• Molar Refractivity: 54.877 cm^3
• Polarizability: 20.422548 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): 3.041

Product Information

• Purity: 95%