ethyl 3-amino-6-bromo-1-benzofuran-2-carboxylate

• ChemBase ID: 291968
• Molecular Formular: C11H10BrNO3
• Molecular Mass: 284.106
• Monoisotopic Mass: 282.98440519
• SMILES: CCOC(=O)c1c(N)c2c(o1)cc(Br)cc2
• Canonical SMILES: CCOC(=O)c1oc2c(c1N)ccc(c2)Br
• InChI: InChI=1S/C11H10BrNO3/c1-2-15-11(14)10-9(13)7-4-3-6(12)5-8(7)16-10/h3-5H,2,13H2,1H3
• InChIKey: OJAYNCRLFMCJIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-6-bromo-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-6-bromo-1-benzofuran-2-carboxylate
• Synonyms: Ethyl 3-amino-6-bromobenzofuran-2-carboxylate

Database IDs

• CAS Number: 887250-14-8
• MDL Number: MFCD21609331
• PubChem SID: 180677499
• PubChem CID: 57423475

CALCULATED PROPERTIES

• Acid pKa: 19.302273
• 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: 24.939169 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%