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

• ChemBase ID: 67754
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: C1c2c(CCN1C(=O)OC(C)(C)C)scc2
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)OC(C)(C)C
• InChI: InChI=1S/C12H17NO2S/c1-12(2,3)15-11(14)13-6-4-10-9(8-13)5-7-16-10/h5,7H,4,6,8H2,1-3H3
• InChIKey: DGYXRUYCQAYVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 230301-73-2
• MDL Number: MFCD11518948
• PubChem SID: 162033489
• PubChem CID: 18377286

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: 64.611 cm^3
• Polarizability: 24.89887 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.923

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%