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Molecule
Phosphorylethanolamine
CAS: 1071-23-4 · C2H8NO4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1071-23-4
- Molecular Formula
- C2H8NO4P
- Molecular Mass
- 141.06 g/mol
Identifiers
CAS Registry Number
1071-23-4
SMILES
NCCOP(=O)(O)O
InChI Key
SUHOOTKUPISOBE-UHFFFAOYSA-N
InChI
InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
Names and Synonyms
- Phosphorylethanolamine Synonym
- Ethanol, 2-amino-, 1-(dihydrogen phosphate) Synonym
- Ethanol, 2-amino-, dihydrogen phosphate (ester) Synonym
- Ethanol, 2-amino-, phosphate Synonym
- Phosphoric acid, 2-aminoethyl ester Synonym
- O-Phosphoethanolamine Synonym
- O-Phosphorylethanolamine Synonym
- Ethanolamine O-phosphate Synonym
- Phosphoethanolamine Synonym
- Phosphonoethanolamine Synonym
- Phosphorylethanolamine Synonym
- 2-Aminoethyl dihydrogen phosphate Synonym
- Mono(2-aminoethyl) phosphate Synonym
- Colamine phosphate Synonym
- Monoaminoethyl phosphate Synonym
- 2-Aminoethanol O-phosphate Synonym
- NSC 254167 Synonym
- (2-Aminoethoxy)phosphonic acid Synonym
- 2-Azaniumylethyl hydrogen phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.06 g/mol | CAS Common Chemistry |
| 141.063 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phosphorylethanolamine | CAS Common Chemistry |
| Canonical SMILES | O=P(O)(O)OCCN | CAS Common Chemistry |
| InChI | InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=SUHOOTKUPISOBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233-235 °C | CAS Common Chemistry |
| Name | Phosphoethanolamine | CAS Common Chemistry |
| Phosphorylethanolamine | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 92.78 Ų | RDKit |
| LogP | -0.9456000000000002 | RDKit |
| -0.9456 | RDKit | |
| Molar Refractivity | 27.050499999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 141.019094366 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 = 141.06 g/mol. Edit any field — others recompute live.
