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

• ChemBase ID: 53300
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: C1Cc2c(CN1C(=O)OC(C)(C)C)cc(s2)C=O
• Canonical SMILES: O=Cc1sc2c(c1)CN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO3S/c1-13(2,3)17-12(16)14-5-4-11-9(7-14)6-10(8-15)18-11/h6,8H,4-5,7H2,1-3H3
• InChIKey: LEONLAFPFCQRNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 165947-55-7
• MDL Number: MFCD10698560
• PubChem SID: 162058063
• PubChem CID: 11845085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6124992
• LogD (pH = 7.4): 2.6124992
• Log P: 2.6124992
• Molar Refractivity: 70.9791 cm^3
• Polarizability: 26.842598 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%