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Ethopabate
CAS: 59-06-3 | C12H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59-06-3
Molecular Formula:
C12H15NO4
Molecular Mass:
237.25 g/mol
Names and Synonyms:
Ethopabate
Benzoic acid, 4-(acetylamino)-2-ethoxy-, methyl ester
Benzoic acid, 4-acetamido-2-ethoxy-, methyl ester
Ethopabate
Methyl 4-acetamido-2-ethoxybenzoate
4-Acetamido-2-ethoxybenzoic acid methyl ester
Ethyl pabate
Methyl 4-(acetylamino)-2-ethoxybenzoate
Methyl 2-ethoxy-4-acetamidobenzoate
Identifiers:
SMILES:
CCOc1cc(N=C(C)O)ccc1C(=O)OC
InChI:
InChI=1S/C12H15NO4/c1-4-17-11-7-9(13-8(2)14)5-6-10(11)12(15)16-3/h5-7H,4H2,1-3H3,(H,13,14)
Key Properties
Melting Point
148.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.25 g/mol | CAS Common Chemistry |
| 237.255 g/mol | RDKit | |
| 237.10010796 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethopabate | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=C(C=C1OCC)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO4/c1-4-17-11-7-9(13-8(2)14)5-6-10(11)12(15)16-3/h5-7H,4H2,1-3H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GOVWOKSKFSBNGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148.5 °C | CAS Common Chemistry |
| Name | Ethopabate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 2.479800000000001 | RDKit |
| Molar Refractivity | 64.34830000000002 | RDKit |
