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Guanidine, Phosphate (2:1)
CAS: 5423-23-4 | CH8N3O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5423-23-4
Molecular Formula:
CH8N3O4P
Molecular Mass:
157.07 g/mol
Names and Synonyms:
Guanidine, Phosphate (2:1)
Guanidine, phosphate (2:1)
Diguanidine phosphate
Phosphoric acid diguanidinium salt
Guanidinium monohydrogen phosphate
Fran S 400
Diguanidinium hydrogen phosphate
Identifiers:
SMILES:
N=C(N)N.O=P(O)(O)O
InChI:
InChI=1S/CH5N3.H3O4P/c2-1(3)4;1-5(2,3)4/h(H5,2,3,4);(H3,1,2,3,4)
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 | 157.07 g/mol | CAS Common Chemistry |
| 157.066 g/mol | RDKit | |
| 157.025242366 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)O.N=C(N)N | CAS Common Chemistry |
| InChI | InChI=1S/CH5N3.H3O4P/c2-1(3)4;1-5(2,3)4/h(H5,2,3,4);(H3,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=CEDDGDWODCGBFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Guanidine, phosphate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 153.65 Ų | RDKit |
| LogP | -2.09003 | RDKit |
| Molar Refractivity | 30.364400000000003 | RDKit |
