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

• ChemBase ID: 7852
• Molecular Formular: C10H5ClF3NO2S
• Molecular Mass: 295.6654096
• Monoisotopic Mass: 294.96816175
• SMILES: c1c(nc2c(c1Cl)csc2C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1scc2c1nc(cc2Cl)C(F)(F)F
• InChI: InChI=1S/C10H5ClF3NO2S/c1-17-9(16)8-7-4(3-18-8)5(11)2-6(15-7)10(12,13)14/h2-3H,1H3
• InChIKey: SVZOEAIMNWEEBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175203-40-4
• MDL Number: MFCD00173840
• PubChem SID: 160971159
• PubChem CID: 2775350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9150023
• LogD (pH = 7.4): 3.9150023
• Log P: 3.9150023
• Molar Refractivity: 59.301 cm^3
• Polarizability: 23.309896 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-106°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%