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Molecule
Piperazine, Phosphate, Hydrate (1:1:1)
CAS: 18534-18-4 · C4H15N2O5P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18534-18-4
- Molecular Formula
- C4H15N2O5P
- Molecular Mass
- 202.15 g/mol
Identifiers
CAS Registry Number
18534-18-4
SMILES
C1CNCCN1.O.O=P(O)(O)O
InChI Key
PMGABIJVFLPSLS-UHFFFAOYSA-N
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
Names and Synonyms
- Piperazine, Phosphate, Hydrate (1:1:1) Systematic Name
- Piperazine, phosphate, hydrate (1:1:1) Synonym
- Piperazine, phosphate (1:1), monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.15 g/mol | CAS Common Chemistry |
| 202.14700000000002 g/mol | RDKit | |
| 202.147 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 |
| 124.64 Ų | chempirical lib | |
| LogP | -2.574099999999999 | RDKit |
| -2.5741 | RDKit | |
| Molar Refractivity | 43.61610000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 202.07185821000002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 202.15 g/mol. Edit any field — others recompute live.
