3,6-dimethyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid

• ChemBase ID: 246156
• Molecular Formular: C11H8F3NO2S
• Molecular Mass: 275.2469296
• Monoisotopic Mass: 275.02278416
• SMILES: c1(c(c2c(s1)nc(cc2C(F)(F)F)C)C)C(=O)O
• Canonical SMILES: Cc1nc2sc(c(c2c(c1)C(F)(F)F)C)C(=O)O
• InChI: InChI=1S/C11H8F3NO2S/c1-4-3-6(11(12,13)14)7-5(2)8(10(16)17)18-9(7)15-4/h3H,1-2H3,(H,16,17)
• InChIKey: LNZIYUHBIAJPDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 3,6-dimethyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 3,6-dimethyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD06660795
• PubChem SID: 164302066
• PubChem CID: 4961909

CALCULATED PROPERTIES

• Acid pKa: 3.1703103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99251884
• LogD (pH = 7.4): -0.14125234
• Log P: 3.1537554
• Molar Refractivity: 59.8405 cm^3
• Polarizability: 22.14744 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 3.491

Product Information

• Purity: 95%