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Phosphorylethanolamine
CAS: 1071-23-4 | C2H8NO4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1071-23-4
Molecular Formula:
C2H8NO4P
Molecular Weight:
141.063 g/mol
Names and Synonyms:
Phosphorylethanolamine
Ethanol, 2-amino-, 1-(dihydrogen phosphate)
Ethanol, 2-amino-, dihydrogen phosphate (ester)
Ethanol, 2-amino-, phosphate
Phosphoric acid, 2-aminoethyl ester
O-Phosphoethanolamine
O-Phosphorylethanolamine
Ethanolamine O-phosphate
Phosphoethanolamine
Phosphonoethanolamine
Phosphorylethanolamine
2-Aminoethyl dihydrogen phosphate
Mono(2-aminoethyl) phosphate
Colamine phosphate
Monoaminoethyl phosphate
2-Aminoethanol O-phosphate
NSC 254167
(2-Aminoethoxy)phosphonic acid
2-Azaniumylethyl hydrogen phosphate
Identifiers:
SMILES:
NCCOP(=O)(O)O
InChI:
InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.063 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.019094366 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 92.78 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.9456000000000002 | RDKit |
| molecular_mass | 141.06 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Phosphorylethanolamine None | Legacy Database |
| cas-canonical-smile | O=P(O)(O)OCCN None | Legacy Database |
| cas-inchi | InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=SUHOOTKUPISOBE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 233-235 °C None | Legacy Database |
| cas-name | Phosphoethanolamine None | Legacy Database |
| wikipedia-name | Phosphorylethanolamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.050499999999996 | RDKit |
