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

• ChemBase ID: 43316
• Molecular Formular: C14H14BrNO5
• Molecular Mass: 356.16866
• Monoisotopic Mass: 355.00553455
• SMILES: c1(c(c2c(o1)ccc(c2)Br)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(Nc1c(oc2c1cc(Br)cc2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H14BrNO5/c1-14(2,3)21-13(19)16-10-8-6-7(15)4-5-9(8)20-11(10)12(17)18/h4-6H,1-3H3,(H,16,19)(H,17,18)
• InChIKey: JHXLHVUPGWZODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12025882
• PubChem SID: 162048079
• PubChem CID: 45588238

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 0.93553555
• LogD (pH = 7.4): -0.08382982
• Log P: 3.389667
• Molar Refractivity: 79.9478 cm^3
• Polarizability: 31.062 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.009258
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: >205°C(dec); dec > 205 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%