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Piperazine, Phosphate, Hydrate (1:1:1)
CAS: 18534-18-4 | C4H15N2O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18534-18-4
Molecular Formula:
C4H15N2O5P
Molecular Mass:
202.15 g/mol
Names and Synonyms:
Piperazine, Phosphate, Hydrate (1:1:1)
Piperazine, phosphate, hydrate (1:1:1)
Piperazine, phosphate (1:1), monohydrate
Identifiers:
SMILES:
C1CNCCN1.O.O=P(O)(O)O
InChI:
InChI=1S/C4H10N2.H3O4P.H2O/c1-2-6-4-3-5-1;1-5(2,3)4;/h5-6H,1-4H2;(H3,1,2,3,4);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 | 202.15 g/mol | CAS Common Chemistry |
| 202.14700000000002 g/mol | RDKit | |
| 202.07185821000002 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)O.O.N1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N2.H3O4P.H2O/c1-2-6-4-3-5-1;1-5(2,3)4;/h5-6H,1-4H2;(H3,1,2,3,4);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PMGABIJVFLPSLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piperazine, phosphate, hydrate (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 133.32 Ų | RDKit |
| LogP | -2.574099999999999 | RDKit |
| Molar Refractivity | 43.61610000000001 | RDKit |
