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Molecule
Ethopabate
CAS: 59-06-3 · C12H15NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59-06-3
- Molecular Formula
- C12H15NO4
- Molecular Mass
- 237.25 g/mol
Identifiers
CAS Registry Number
59-06-3
SMILES
CCOc1cc(N=C(C)O)ccc1C(=O)OC
InChI Key
GOVWOKSKFSBNGD-UHFFFAOYSA-N
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)
Names and Synonyms
- Ethopabate Common Name
- Benzoic acid, 4-(acetylamino)-2-ethoxy-, methyl ester Synonym
- Benzoic acid, 4-acetamido-2-ethoxy-, methyl ester Synonym
- Ethopabate Synonym
- Methyl 4-acetamido-2-ethoxybenzoate Synonym
- 4-Acetamido-2-ethoxybenzoic acid methyl ester Synonym
- Ethyl pabate Synonym
- Methyl 4-(acetylamino)-2-ethoxybenzoate Synonym
- Methyl 2-ethoxy-4-acetamidobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.25 g/mol | CAS Common Chemistry |
| 237.255 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 |
| 2.4798 | RDKit | |
| Molar Refractivity | 64.34830000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 237.10010796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 237.25 g/mol. Edit any field — others recompute live.
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