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(S)-Piperazine-2-Carboxylic Acid
CAS: 147650-70-2 | C5H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
147650-70-2
Molecular Formula:
C5H10N2O2
Molecular Weight:
130.14700000000002 g/mol
Names and Synonyms:
(S)-Piperazine-2-Carboxylic Acid
(2S)-Piperazin-4-ium-2-carboxylate
(2S)-Piperazine-2-carboxylic acid
(S)-Piperazine-2-carboxylic acid
2(S)-Piperazine-2-carboxylic acid
(2S)-2-Piperazinecarboxylic acid
2-Piperazinecarboxylic acid, (S)-
2-Piperazinecarboxylic acid, (2S)-
Identifiers:
SMILES:
O=C(O)[C@@H]1CNCCN1
InChI:
InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.14700000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.07422756 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 61.36 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.3675999999999995 | RDKit |
| molecular_mass | 130.15 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1NCCNC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=JSSXHAMIXJGYCS-BYPYZUCNSA-N None | Legacy Database |
| cas-name | (S)-Piperazine-2-carboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.29619999999999 | RDKit |
