methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate

• ChemBase ID: 8435
• Molecular Formular: C10H6F3NO3S
• Molecular Mass: 277.2197496
• Monoisotopic Mass: 277.00204872
• SMILES: c1c(nc2c(c1O)csc2C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1scc2c1nc(cc2O)C(F)(F)F
• InChI: InChI=1S/C10H6F3NO3S/c1-17-9(16)8-7-4(3-18-8)5(15)2-6(14-7)10(11,12)13/h2-3,15H,1H3
• InChIKey: DFQIXQDYVCVGCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate
• Synonyms: methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate; Methyl 4-hydroxy-6-(trifluoromethyl)thieno-[3,4-b]-pyridine-1-carboxylate; Methyl 4-hydroxy-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate; Methyl 4-hydroxy-6-(trifluoromethyl)thieno[3,4-b]pyridine-1-carboxylate 97%

Database IDs

• CAS Number: 175203-39-1
• MDL Number: MFCD00173841
• PubChem SID: 160971742
• PubChem CID: 2775426

CALCULATED PROPERTIES

• Acid pKa: 8.815671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.007187
• LogD (pH = 7.4): 2.991381
• Log P: 3.0073924
• Molar Refractivity: 56.4771 cm^3
• Polarizability: 22.013279 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-145°C

Safety Information

• Storage Warning: Irritant/Stench
• TSCA Listed: false

Product Information

• Purity: 97%