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1,3,5-Triazine-2,4,6-Triamine, Phosphate (1:1)
CAS: 20208-95-1 | C3H9N6O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20208-95-1
Molecular Formula:
C3H9N6O4P
Molecular Mass:
224.12 g/mol
Names and Synonyms:
1,3,5-Triazine-2,4,6-Triamine, Phosphate (1:1)
1,3,5-Triazine-2,4,6-triamine, phosphate (1:1)
Melamine, phosphate (1:1)
Amgard NH
Melagard MP
1,3,5-Triazinane-2,4,6-triimine phosphate
M 850103
Melamine monophosphate
Identifiers:
SMILES:
N=c1[nH]c(=N)[nH]c(=N)[nH]1.O=P(O)(O)O
InChI:
InChI=1S/C3H6N6.H3O4P/c4-1-7-2(5)9-3(6)8-1;1-5(2,3)4/h(H6,4,5,6,7,8,9);(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 | 224.12 g/mol | CAS Common Chemistry |
| 224.11700000000002 g/mol | RDKit | |
| 224.04228939799998 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)O.N=1C(=NC(=NC1N)N)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H6N6.H3O4P/c4-1-7-2(5)9-3(6)8-1;1-5(2,3)4/h(H6,4,5,6,7,8,9);(H3,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=XFZRQAZGUOTJCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3,5-Triazine-2,4,6-triamine, phosphate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 196.67999999999995 Ų | RDKit |
| LogP | -2.81929 | RDKit |
| Molar Refractivity | 41.321099999999994 | RDKit |
