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Molecule
2-Furancarboxylic Acid, 3-Amino-, Methyl Ester
CAS: 956034-04-1 · C6H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 956034-04-1
- Molecular Formula
- C6H7NO3
- Molecular Mass
- 141.13 g/mol
Identifiers
CAS Registry Number
956034-04-1
SMILES
COC(=O)c1occc1N
InChI Key
UTLPWTWCOSOPMX-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO3/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,7H2,1H3
Names and Synonyms
- 2-Furancarboxylic Acid, 3-Amino-, Methyl Ester Synonym
- 2-Furancarboxylic acid, 3-amino-, methyl ester Synonym
- Methyl 3-aminofuran-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.13 g/mol | CAS Common Chemistry |
| 141.12599999999998 g/mol | RDKit | |
| 141.126 g/mol | RDKit | |
| 142.134 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1OC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO3/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UTLPWTWCOSOPMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Furancarboxylic acid, 3-amino-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.46 Ų | RDKit |
| 61.55 Ų | chempirical lib | |
| LogP | 0.6484 | RDKit |
| Molar Refractivity | 34.4599 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 141.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 141.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO3.
