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2-Piperazinecarboxylic Acid, Hydrochloride (1:2), (2R)-
CAS: 126330-90-3 | C5H12Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
126330-90-3
Molecular Formula:
C5H12Cl2N2O2
Molecular Mass:
203.07 g/mol
Names and Synonyms:
2-Piperazinecarboxylic Acid, Hydrochloride (1:2), (2R)-
2-Piperazinecarboxylic acid, hydrochloride (1:2), (2R)-
2-Piperazinecarboxylic acid, dihydrochloride, (R)-
2-Piperazinecarboxylic acid, dihydrochloride, (2R)-
(R)-2-Piperazinecarboxylic acid dihydrochloride
(2R)-Piperazine-2-carboxylic acid dihydrochloride
(R)-2-Piperazinecarboxylic acid dihydrochloride
Identifiers:
SMILES:
Cl.Cl.O=C(O)[C@H]1CNCCN1
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
Key Properties
Melting Point
238-243 °C (decomp)
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 | 203.07 g/mol | CAS Common Chemistry |
| 203.069 g/mol | RDKit | |
| 202.027582984 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 46.79220000000002 | RDKit |
