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Molecule
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
Identifiers
CAS Registry Number
83763-48-8
SMILES
COc1ccc(NCCO)cc1N.O=S(=O)(O)O
InChI Key
GWHLYFOWAINYAH-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Amino-4-[(2-Hydroxyethyl)Amino]Anisole Sulfate Synonym
- Ethanol, 2-[(3-amino-4-methoxyphenyl)amino]-, sulfate (1:1) Synonym
- Ethanol, 2-[(3-amino-4-methoxyphenyl)amino]-, sulfate (1:1) (salt) Synonym
- 2-Amino-4-[(2-hydroxyethyl)amino]anisole sulfate Synonym
- 2-Amino-4-(β-hydroxyethylamino)anisole sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.30 g/mol | CAS Common Chemistry |
| 280.302 g/mol | RDKit | |
| 280.295 g/mol | chempirical lib | |
| 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 |
| 142.11 Ų | RDKit | |
| LogP | 0.028799999999999604 | RDKit |
| 0.0288 | RDKit | |
| Molar Refractivity | 67.15930000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 280.072907232 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 280.30 g/mol. Edit any field — others recompute live.
