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N-2-Hydroxyethylpiperazine-N′-2-Hydroxypropanesulfonic Acid
CAS: 68399-78-0 | C9H20N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68399-78-0
Molecular Formula:
C9H20N2O5S
Molecular Mass:
268.34 g/mol
Names and Synonyms:
N-2-Hydroxyethylpiperazine-N′-2-Hydroxypropanesulfonic Acid
1-Piperazinepropanesulfonic acid, β-hydroxy-4-(2-hydroxyethyl)-
β-Hydroxy-4-(2-hydroxyethyl)-1-piperazinepropanesulfonic acid
HEPPSO
N-2-Hydroxyethylpiperazine-N′-2-hydroxypropanesulfonic acid
NSC 374113
2-Hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
2-Hydroxy-3-(4-(2-hydroxyethyl)piperazin-1-yl)propane-1-sulfonicacid
Identifiers:
SMILES:
O=S(=O)(O)CC(O)CN1CCN(CCO)CC1
InChI:
InChI=1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)
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 | 268.34 g/mol | CAS Common Chemistry |
| 268.3349999999999 g/mol | RDKit | |
| 268.10929274 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)CC(O)CN1CCN(CCO)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=GIZQLVPDAOBAFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-2-Hydroxyethylpiperazine-N′-2-hydroxypropanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 101.31 Ų | RDKit |
| LogP | -2.1549999999999967 | RDKit |
| Molar Refractivity | 62.38820000000004 | RDKit |
