tert-butyl 4H,5H,6H,7H-thieno[2,3-c]pyridine-6-carboxylate

• ChemBase ID: 290049
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: CC(C)(C)OC(=O)N1CCc2c(C1)scc2
• Canonical SMILES: O=C(N1CCc2c(C1)scc2)OC(C)(C)C
• InChI: InChI=1S/C12H17NO2S/c1-12(2,3)15-11(14)13-6-4-9-5-7-16-10(9)8-13/h5,7H,4,6,8H2,1-3H3
• InChIKey: WSFBIDRTNUEVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4H,5H,6H,7H-thieno[2,3-c]pyridine-6-carboxylate
• IUPAC Traditional name: tert-butyl 4H,5H,7H-thieno[2,3-c]pyridine-6-carboxylate
• Synonyms: tert-Butyl 4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate

Database IDs

• CAS Number: 165947-52-4
• PubChem SID: 180675580
• PubChem CID: 17389936

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7675576
• LogD (pH = 7.4): 2.7675576
• Log P: 2.7675576
• Molar Refractivity: 64.5006 cm^3
• Polarizability: 24.900028 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%