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1H-Indazole-3-Carboxylic Acid, Ethyl Ester
CAS: 4498-68-4 | C10H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4498-68-4
Molecular Formula:
C10H10N2O2
Molecular Mass:
190.20 g/mol
Names and Synonyms:
1H-Indazole-3-Carboxylic Acid, Ethyl Ester
1H-Indazole-3-carboxylic acid, ethyl ester
Ethyl 3-indazolecarboxylate
NSC 179807
3-Ethoxycarbonylindazole
Ethyl 1H-indazole-3-carboxylate
Identifiers:
SMILES:
CCOC(=O)c1n[nH]c2ccccc12
InChI:
InChI=1S/C10H10N2O2/c1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9/h3-6H,2H2,1H3,(H,11,12)
Key Properties
Melting Point
136-137 °C @ Solvent: Ethanol, 50%
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 190.20 g/mol | CAS Common Chemistry |
| 190.20200000000003 g/mol | RDKit | |
| 190.07422756 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=NNC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O2/c1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9/h3-6H,2H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YLKPTYMNELPKOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-137 °C @ Solvent: Ethanol, 50% | CAS Common Chemistry |
| Name | 1H-Indazole-3-carboxylic acid, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.98 Ų | RDKit |
| LogP | 1.7395999999999998 | RDKit |
| Molar Refractivity | 52.05020000000002 | RDKit |
