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Mecarbinate
CAS: 15574-49-9 | C13H15NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
15574-49-9
Molecular Formula:
C13H15NO3
Molecular Mass:
233.27 g/mol
Names and Synonyms:
Mecarbinate
1H-Indole-3-carboxylic acid, 5-hydroxy-1,2-dimethyl-, ethyl ester
Indole-3-carboxylic acid, 5-hydroxy-1,2-dimethyl-, ethyl ester
Ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate
Mecarbinate
Dimecarbine
1,2-Dimethyl-3-carbethoxy-5-hydroxyindole
Ba 2676
Dimecarbin
3-(Ethoxycarbonyl)-5-hydroxy-1,2-dimethylindole
Ethyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate
Dimekarbin
1,2-Dimethyl-3-carbethoxy-5-oxyindole
Identifiers:
SMILES:
CCOC(=O)c1c(C)n(C)c2ccc(O)cc12
InChI:
InChI=1S/C13H15NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,15H,4H2,1-3H3
Key Properties
Melting Point
207-208 °C @ Solvent: Acetone
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 | 233.27 g/mol | CAS Common Chemistry |
| 233.267 g/mol | RDKit | |
| 233.10519334 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1C=2C=C(O)C=CC2N(C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,15H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YTBNTDMBGXAOCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207-208 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | Mecarbinate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.46 Ų | RDKit |
| LogP | 2.36902 | RDKit |
| Molar Refractivity | 65.27730000000003 | RDKit |
