ethyl 3-amino-5-bromo-1-benzofuran-2-carboxylate

• ChemBase ID: 43152
• Molecular Formular: C11H10BrNO3
• Molecular Mass: 284.106
• Monoisotopic Mass: 282.98440519
• SMILES: c1(c(c2c(o1)ccc(c2)Br)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1N)cc(cc2)Br
• InChI: InChI=1S/C11H10BrNO3/c1-2-15-11(14)10-9(13)7-5-6(12)3-4-8(7)16-10/h3-5H,2,13H2,1H3
• InChIKey: NPRPLFNZHAIWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-bromo-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-bromo-1-benzofuran-2-carboxylate
• Synonyms: Ethyl 3-amino-5-bromo-1-benzofuran-2-carboxylate

Database IDs

• CAS Number: 330555-71-0
• MDL Number: MFCD00454292
• PubChem SID: 162047915
• PubChem CID: 625252

CALCULATED PROPERTIES

• Acid pKa: 19.227978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.002482
• LogD (pH = 7.4): 3.002482
• Log P: 3.002482
• Molar Refractivity: 63.8737 cm^3
• Polarizability: 24.938877 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157 °C; 155-157°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%