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Piperazine, 2-Hydroxy-1,2,3-Propanetricarboxylate (3:2), Hydrate
CAS: 41372-10-5 | C10H20N2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41372-10-5
Molecular Formula:
C10H20N2O8
Molecular Mass:
296.28 g/mol
Names and Synonyms:
Piperazine, 2-Hydroxy-1,2,3-Propanetricarboxylate (3:2), Hydrate
Piperazine, 2-hydroxy-1,2,3-propanetricarboxylate (3:2), hydrate
Identifiers:
SMILES:
C1CNCCN1.O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI:
InChI=1S/C6H8O7.C4H10N2.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-6-4-3-5-1;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);5-6H,1-4H2;1H2
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 | 296.28 g/mol | CAS Common Chemistry |
| 296.276 g/mol | RDKit | |
| 296.12196559999995 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O.O.N1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.C4H10N2.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-6-4-3-5-1;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);5-6H,1-4H2;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KPSRDGXHDCXKEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piperazine, 2-hydroxy-1,2,3-propanetricarboxylate (3:2), hydrate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 187.68999999999997 Ų | RDKit |
| LogP | -2.8939999999999975 | RDKit |
| Molar Refractivity | 66.44440000000003 | RDKit |
