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2-Furancarboxylic Acid, 3-Amino-, Methyl Ester
CAS: 956034-04-1 | C6H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
956034-04-1
Molecular Formula:
C6H7NO3
Molecular Weight:
141.12599999999998 g/mol
Names and Synonyms:
2-Furancarboxylic Acid, 3-Amino-, Methyl Ester
2-Furancarboxylic acid, 3-amino-, methyl ester
Methyl 3-aminofuran-2-carboxylate
Identifiers:
SMILES:
COC(=O)c1occc1N
InChI:
InChI=1S/C6H7NO3/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,7H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 141.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OC)C=1OC=CC1N None | Legacy Database |
| cas-inchi | InChI=1S/C6H7NO3/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UTLPWTWCOSOPMX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Furancarboxylic acid, 3-amino-, methyl ester None | Legacy Database |
| LogP | 0.6484 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.12599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.042593084 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 65.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.4599 | RDKit |
