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

• ChemBase ID: 42840
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1(oc2c(c1)cc(N)cc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(o1)ccc(c2)N
• InChI: InChI=1S/C11H11NO3/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2,12H2,1H3
• InChIKey: YFFLLDHEEWSHQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-benzofuran-2-carboxylate
• Synonyms: Ethyl 5-amino-1-benzofuran-2-carboxylate; 5-Amino-2-(ethoxycarbonyl)-1-benzofuran; Ethyl 5-aminobenzo[b]furan-2-carboxylate

Database IDs

• CAS Number: 174775-48-5
• MDL Number: MFCD08275091
• PubChem SID: 162047603
• PubChem CID: 9837138

CALCULATED PROPERTIES

• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5808522
• LogD (pH = 7.4): 1.5836929
• Log P: 1.5837293
• Molar Refractivity: 56.2509 cm^3
• Polarizability: 22.112288 Å^3

PROPERTIES

Physical Property

• Melting Point: 54 - 56 °C; 54-56°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%