ethyl 5-bromo-3-{[(tert-butoxy)carbonyl]amino}-1-benzofuran-2-carboxylate

• ChemBase ID: 43313
• Molecular Formular: C16H18BrNO5
• Molecular Mass: 384.22182
• Monoisotopic Mass: 383.03683468
• SMILES: c1(c(c2c(o1)ccc(c2)Br)NC(=O)OC(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1NC(=O)OC(C)(C)C)cc(cc2)Br
• InChI: InChI=1S/C16H18BrNO5/c1-5-21-14(19)13-12(18-15(20)23-16(2,3)4)10-8-9(17)6-7-11(10)22-13/h6-8H,5H2,1-4H3,(H,18,20)
• InChIKey: MBRIJPVDNOEXMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-3-{[(tert-butoxy)carbonyl]amino}-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-3-[(tert-butoxycarbonyl)amino]-1-benzofuran-2-carboxylate
• Synonyms: Ethyl 5-bromo-3-[(tert-butoxycarbonyl)amino]-1-benzofuran-2-carboxylate

Database IDs

• MDL Number: MFCD12025880
• PubChem SID: 162048076
• PubChem CID: 45588236

CALCULATED PROPERTIES

• Acid pKa: 11.419753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0923686
• LogD (pH = 7.4): 4.0923295
• Log P: 4.092369
• Molar Refractivity: 89.4655 cm^3
• Polarizability: 34.929745 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%