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

• ChemBase ID: 64670
• Molecular Formular: C12H16BrNO2S
• Molecular Mass: 318.22994
• Monoisotopic Mass: 317.00851176
• SMILES: c12c(sc(c1)Br)CCN(C(=O)OC(C)(C)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(s2)Br)OC(C)(C)C
• InChI: InChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)14-5-4-9-8(7-14)6-10(13)17-9/h6H,4-5,7H2,1-3H3
• InChIKey: ALVKHVFHUNINLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 949922-62-7
• MDL Number: MFCD09878703
• PubChem SID: 162030409
• PubChem CID: 19365864

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7023063
• LogD (pH = 7.4): 3.7023063
• Log P: 3.7023063
• Molar Refractivity: 71.3937 cm^3
• Polarizability: 27.823736 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%