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Histamine Diphosphate
CAS: 51-74-1 | C5H12N3O4P
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
51-74-1
Molecular Formula:
C5H12N3O4P
Molecular Mass:
209.14 g/mol
Names and Synonyms:
Histamine Diphosphate
1H-Imidazole-4-ethanamine, phosphate (1:2)
Histamine, phosphate (1:2)
Histamine, diphosphate
4-(2-Aminoethyl)imidazole bis(dihydrogen phosphate)
4-(2-Aminoethyl)imidazole di-acid phosphate
Histamine acid phosphate
Histamine phosphate
Histamine dihydrogen phosphate
Histamine biphosphate
Histapon
Histamine diphosphate
2-(1H-Imidazol-4-yl)ethanamine bis(phosphate)
Identifiers:
SMILES:
NCCc1cnc[nH]1.O=P(O)(O)O
InChI:
InChI=1S/C5H9N3.H3O4P/c6-2-1-5-3-7-4-8-5;1-5(2,3)4/h3-4H,1-2,6H2,(H,7,8);(H3,1,2,3,4)
Key Properties
Melting Point
140 °C
CAS Common Chemistry
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 | 209.14 g/mol | CAS Common Chemistry |
| 209.142 g/mol | RDKit | |
| 209.056542494 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)O.N1=CNC(=C1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H9N3.H3O4P/c6-2-1-5-3-7-4-8-5;1-5(2,3)4/h3-4H,1-2,6H2,(H,7,8);(H3,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=ICXZPFDAWSIMGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | Histamine diphosphate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 132.46 Ų | RDKit |
| LogP | -1.0177000000000003 | RDKit |
| Molar Refractivity | 45.60900000000001 | RDKit |
