ethyl 5-{[(tert-butoxy)carbonyl]amino}-1-benzofuran-2-carboxylate

• ChemBase ID: 43975
• Molecular Formular: C16H19NO5
• Molecular Mass: 305.32576
• Monoisotopic Mass: 305.12632271
• SMILES: c1(oc2c(c1)cc(NC(=O)OC(C)(C)C)cc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(o1)ccc(c2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H19NO5/c1-5-20-14(18)13-9-10-8-11(6-7-12(10)21-13)17-15(19)22-16(2,3)4/h6-9H,5H2,1-4H3,(H,17,19)
• InChIKey: GCEPJGJODYXZTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{[(tert-butoxy)carbonyl]amino}-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-[(tert-butoxycarbonyl)amino]-1-benzofuran-2-carboxylate
• Synonyms: Ethyl 5-[(tert-butoxycarbonyl)amino]-1-benzofuran-2-carboxylate

Database IDs

• MDL Number: MFCD11840995
• PubChem SID: 162048738
• PubChem CID: 36995457

CALCULATED PROPERTIES

• Acid pKa: 12.91007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3236165
• LogD (pH = 7.4): 3.323615
• Log P: 3.3236165
• Molar Refractivity: 81.8427 cm^3
• Polarizability: 32.08578 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%