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Molecule
2-Benzofurancarboxylic Acid, 5-Amino-, Ethyl Ester
CAS: 174775-48-5 · C11H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 174775-48-5
- Molecular Formula
- C11H11NO3
- Molecular Mass
- 205.21 g/mol
Identifiers
CAS Registry Number
174775-48-5
SMILES
CCOC(=O)c1cc2cc(N)ccc2o1
InChI Key
YFFLLDHEEWSHQG-UHFFFAOYSA-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
Names and Synonyms
- 2-Benzofurancarboxylic Acid, 5-Amino-, Ethyl Ester Synonym
- 2-Benzofurancarboxylic acid, 5-amino-, ethyl ester Synonym
- Ethyl 5-aminobenzofuran-2-carboxylate Synonym
- 5-Aminobenzofuran-2-carboxylic acid ethyl ester Synonym
- Ethyl 5-amino-1-benzofuran-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.21 g/mol | CAS Common Chemistry |
| 205.21299999999997 g/mol | RDKit | |
| 205.213 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1OC=2C=CC(N)=CC2C1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=YFFLLDHEEWSHQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-60 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 2-Benzofurancarboxylic acid, 5-amino-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.46000000000001 Ų | RDKit |
| 65.46 Ų | RDKit | |
| 61.55 Ų | chempirical lib | |
| LogP | 2.1917 | RDKit |
| Molar Refractivity | 56.58290000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 205.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 205.21 g/mol. Edit any field — others recompute live.
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