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

• ChemBase ID: 96362
• Molecular Formular: C15H9F3N2O2S
• Molecular Mass: 338.3043696
• Monoisotopic Mass: 338.0336832
• SMILES: s1c2c(c(cc(n2)c2ccccc2)C(F)(F)F)c(c1C(=O)O)N
• Canonical SMILES: OC(=O)c1sc2c(c1N)c(cc(n2)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C15H9F3N2O2S/c16-15(17,18)8-6-9(7-4-2-1-3-5-7)20-13-10(8)11(19)12(23-13)14(21)22/h1-6H,19H2,(H,21,22)
• InChIKey: MKXSKSYKJNXBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104960-56-7
• MDL Number: MFCD00398797
• PubChem SID: 162083011
• PubChem CID: 712459

CALCULATED PROPERTIES

• Acid pKa: 4.088872
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0967102
• LogD (pH = 7.4): 1.4151776
• Log P: 4.521081
• Molar Refractivity: 79.6724 cm^3
• Polarizability: 30.440966 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.83376

Product Information

• Purity: 95+%; 97%