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Molecule
Piperazine Phosphate
CAS: 14538-56-8 · C4H13N2O4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14538-56-8
- Molecular Formula
- C4H13N2O4P
- Molecular Mass
- 184.13 g/mol
Identifiers
CAS Registry Number
14538-56-8
SMILES
C1CNCCN1.O=P(O)(O)O
InChI Key
NQQWFVUVBGSGQN-UHFFFAOYSA-N
InChI
InChI=1S/C4H10N2.H3O4P/c1-2-6-4-3-5-1;1-5(2,3)4/h5-6H,1-4H2;(H3,1,2,3,4)
Names and Synonyms
- Piperazine Phosphate Common Name
- Piperazine, phosphate (1:1) Synonym
- Piperazine monophosphate Synonym
- Pincets Synonym
- Pinrou Synonym
- Anthalazine phosphate Synonym
- Piperazate Synonym
- Piperazine phosphate Synonym
- Pinsirup Synonym
- Parazine Synonym
- Antipar Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.13 g/mol | CAS Common Chemistry |
| 184.132 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)O.N1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N2.H3O4P/c1-2-6-4-3-5-1;1-5(2,3)4/h5-6H,1-4H2;(H3,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=NQQWFVUVBGSGQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piperazine phosphate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 101.82000000000001 Ų | RDKit |
| 101.82 Ų | RDKit | |
| LogP | -1.7493999999999996 | RDKit |
| -1.7494 | RDKit | |
| Molar Refractivity | 40.002300000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 184.061293526 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 = 184.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H13N2O4P.
