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Phenol, 4-[2-(Dimethylamino)Ethyl]-, Sulfate (2:1) (Salt)
CAS: 622-64-0 | C10H17NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622-64-0
Molecular Formula:
C10H17NO5S
Molecular Mass:
263.32 g/mol
Names and Synonyms:
Phenol, 4-[2-(Dimethylamino)Ethyl]-, Sulfate (2:1) (Salt)
Phenol, 4-[2-(dimethylamino)ethyl]-, sulfate (2:1) (salt)
Phenol, p-[2-(dimethylamino)ethyl]-, sulfate (2:1) (salt)
Hordenine sulfate
Anhaline sulfate
Hordenine sulphate
p-Hydroxy-N,N-dimethylphenethylamine sulfate
Peyocactine sulfate
Identifiers:
SMILES:
CN(C)CCc1ccc(O)cc1.O=S(=O)(O)O
InChI:
InChI=1S/C10H15NO.H2O4S/c1-11(2)8-7-9-3-5-10(12)6-4-9;1-5(2,3)4/h3-6,12H,7-8H2,1-2H3;(H2,1,2,3,4)
Key Properties
Melting Point
207-208 °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 | 263.32 g/mol | CAS Common Chemistry |
| 263.315 g/mol | RDKit | |
| 263.082743644 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.OC1=CC=C(C=C1)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO.H2O4S/c1-11(2)8-7-9-3-5-10(12)6-4-9;1-5(2,3)4/h3-6,12H,7-8H2,1-2H3;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=OIIQUBZPQJNHQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207-208 °C | CAS Common Chemistry |
| Name | Phenol, 4-[2-(dimethylamino)ethyl]-, sulfate (2:1) (salt) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.07000000000001 Ų | RDKit |
| LogP | 0.8435000000000001 | RDKit |
| Molar Refractivity | 64.54220000000004 | RDKit |
