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Ethyl 1-Piperazinecarboxylate
CAS: 120-43-4 | C7H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-43-4
Molecular Formula:
C7H14N2O2
Molecular Mass:
158.20 g/mol
Names and Synonyms:
Ethyl 1-Piperazinecarboxylate
1-Piperazinecarboxylic acid, ethyl ester
N-(Ethoxycarbonyl)piperazine
1-Carbethoxypiperazine
1-(Ethoxycarbonyl)piperazine
Ethyl 1-piperazinecarboxylate
N-Carbethoxypiperazine
Ethyl N-piperazinecarboxylate
1-Carboethoxypiperazine
N-Carboethoxypiperazine
4-Carbethoxypiperazine
NSC 21060
NSC 22134
NSC 280827
N-Ethoxylcarbonylpiperazine
N-Ethoxycarbonylpiperazine
Ethoxycarbonylpiperazine
Identifiers:
SMILES:
CCOC(=O)N1CCNCC1
InChI:
InChI=1S/C7H14N2O2/c1-2-11-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3
Key Properties
Boiling Point
237 °C
CAS Common Chemistry
Melting Point
163-164 °C @ Solvent: Ethanol
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 | 158.20 g/mol | CAS Common Chemistry |
| 158.201 g/mol | RDKit | |
| 158.105527688 g/mol | RDKit | |
| Boiling Point | 237 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)N1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14N2O2/c1-2-11-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LNOQURRKNJKKBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-164 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Ethyl 1-piperazinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 0.04810000000000009 | RDKit |
| Molar Refractivity | 41.464700000000015 | RDKit |
