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2-Amino-4-[(2-Hydroxyethyl)Amino]Anisole Sulfate
CAS: 83763-48-8 | C9H16N2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83763-48-8
Molecular Formula:
C9H16N2O6S
Molecular Mass:
280.30 g/mol
Names and Synonyms:
2-Amino-4-[(2-Hydroxyethyl)Amino]Anisole Sulfate
Ethanol, 2-[(3-amino-4-methoxyphenyl)amino]-, sulfate (1:1)
Ethanol, 2-[(3-amino-4-methoxyphenyl)amino]-, sulfate (1:1) (salt)
2-Amino-4-[(2-hydroxyethyl)amino]anisole sulfate
2-Amino-4-(β-hydroxyethylamino)anisole sulfate
Identifiers:
SMILES:
COc1ccc(NCCO)cc1N.O=S(=O)(O)O
InChI:
InChI=1S/C9H14N2O2.H2O4S/c1-13-9-3-2-7(6-8(9)10)11-4-5-12;1-5(2,3)4/h2-3,6,11-12H,4-5,10H2,1H3;(H2,1,2,3,4)
Key Properties
Melting Point
148-149 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 280.30 g/mol | CAS Common Chemistry |
| 280.302 g/mol | RDKit | |
| 280.072907232 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.OCCNC1=CC=C(OC)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2O2.H2O4S/c1-13-9-3-2-7(6-8(9)10)11-4-5-12;1-5(2,3)4/h2-3,6,11-12H,4-5,10H2,1H3;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=GWHLYFOWAINYAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-149 °C | CAS Common Chemistry |
| Name | 2-Amino-4-[(2-hydroxyethyl)amino]anisole sulfate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 142.10999999999999 Ų | RDKit |
| LogP | 0.028799999999999604 | RDKit |
| Molar Refractivity | 67.15930000000003 | RDKit |
