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Molecule
Ethyl 1-Piperazinecarboxylate
CAS: 120-43-4 · C7H14N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-43-4
- Molecular Formula
- C7H14N2O2
- Molecular Mass
- 158.20 g/mol
Identifiers
CAS Registry Number
120-43-4
SMILES
CCOC(=O)N1CCNCC1
InChI Key
LNOQURRKNJKKBU-UHFFFAOYSA-N
InChI
InChI=1S/C7H14N2O2/c1-2-11-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3
Names and Synonyms
- Ethyl 1-Piperazinecarboxylate Common Name
- 1-Piperazinecarboxylic acid, ethyl ester Synonym
- N-(Ethoxycarbonyl)piperazine Synonym
- 1-Carbethoxypiperazine Synonym
- 1-(Ethoxycarbonyl)piperazine Synonym
- Ethyl 1-piperazinecarboxylate Synonym
- N-Carbethoxypiperazine Synonym
- Ethyl N-piperazinecarboxylate Synonym
- 1-Carboethoxypiperazine Synonym
- N-Carboethoxypiperazine Synonym
- 4-Carbethoxypiperazine Synonym
- NSC 21060 Synonym
- NSC 22134 Synonym
- NSC 280827 Synonym
- N-Ethoxylcarbonylpiperazine Synonym
- N-Ethoxycarbonylpiperazine Synonym
- Ethoxycarbonylpiperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.20 g/mol | CAS Common Chemistry |
| 158.201 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 |
| 41.34 Ų | chempirical lib | |
| LogP | 0.04810000000000009 | RDKit |
| 0.0481 | RDKit | |
| Molar Refractivity | 41.464700000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 158.105527688 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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120
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20
0 ppm
| 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 = 158.20 g/mol. Edit any field — others recompute live.
