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

• ChemBase ID: 292254
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: CC(C)(C)OC(=O)N1CCc2c(C1)sc(C=O)c2
• Canonical SMILES: O=Cc1cc2c(s1)CN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO3S/c1-13(2,3)17-12(16)14-5-4-9-6-10(8-15)18-11(9)7-14/h6,8H,4-5,7H2,1-3H3
• InChIKey: ARIXDMKUEBQESN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 203663-30-3
• PubChem SID: 180677785
• PubChem CID: 18670293

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.6124992
• LogD (pH = 7.4): 2.6124992
• Log P: 2.6124992
• Molar Refractivity: 70.8687 cm^3
• Polarizability: 26.843725 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Product Information

• Purity: 95+%