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Molecule
2-Piperazinecarboxylic Acid, Hydrochloride (1:2), (2R)-
CAS: 126330-90-3 · C5H12Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 126330-90-3
- Molecular Formula
- C5H12Cl2N2O2
- Molecular Mass
- 203.07 g/mol
Identifiers
CAS Registry Number
126330-90-3
SMILES
Cl.Cl.O=C(O)[C@H]1CNCCN1
InChI Key
WNSDZBQLMGKPQS-RZFWHQLPSA-N
InChI
InChI=1S/C5H10N2O2.2ClH/c8-5(9)4-3-6-1-2-7-4;;/h4,6-7H,1-3H2,(H,8,9);2*1H/t4-;;/m1../s1
Names and Synonyms
- 2-Piperazinecarboxylic Acid, Hydrochloride (1:2), (2R)- Systematic Name
- 2-Piperazinecarboxylic acid, hydrochloride (1:2), (2R)- Synonym
- 2-Piperazinecarboxylic acid, dihydrochloride, (R)- Synonym
- 2-Piperazinecarboxylic acid, dihydrochloride, (2R)- Synonym
- (R)-2-Piperazinecarboxylic acid dihydrochloride Synonym
- (2R)-Piperazine-2-carboxylic acid dihydrochloride Synonym
- (R)-2-Piperazinecarboxylic acid dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.07 g/mol | CAS Common Chemistry |
| 203.069 g/mol | RDKit | |
| 203.063 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C1NCCNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H10N2O2.2ClH/c8-5(9)4-3-6-1-2-7-4;;/h4,6-7H,1-3H2,(H,8,9);2*1H/t4-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WNSDZBQLMGKPQS-RZFWHQLPSA-N | CAS Common Chemistry |
| Melting Point | 238-243 °C (decomp) | CAS Common Chemistry |
| Name | 2-Piperazinecarboxylic acid, hydrochloride (1:2), (2R)- | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.36 Ų | RDKit |
| LogP | -0.5240000000000002 | RDKit |
| -0.524 | RDKit | |
| Molar Refractivity | 46.79220000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 202.027582984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
100
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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 = 203.07 g/mol. Edit any field — others recompute live.
