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2-Amino-6-Ethoxybenzothiazole
CAS: 94-45-1 | C9H10N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-45-1
Molecular Formula:
C9H10N2OS
Molecular Mass:
194.26 g/mol
Names and Synonyms:
2-Amino-6-Ethoxybenzothiazole
2-Benzothiazolamine, 6-ethoxy-
Benzothiazole, 2-amino-6-ethoxy-
Benzothiazole, 1-amino-5-ethoxy-
6-Ethoxy-2-benzothiazolamine
2-Amino-6-ethoxybenzothiazole
6-Ethoxy-2-aminobenzothiazole
6-Ethoxy-1,3-benzothiazol-2-ylamine
NSC 28731
(6-Ethoxybenzothiazol-2-yl)amine
6-Ethoxybenzo[d]thiazol-2-amine
Identifiers:
SMILES:
CCOc1ccc2[nH]c(=N)sc2c1
InChI:
InChI=1S/C9H10N2OS/c1-2-12-6-3-4-7-8(5-6)13-9(10)11-7/h3-5H,2H2,1H3,(H2,10,11)
Key Properties
Melting Point
161-162 °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 | 194.26 g/mol | CAS Common Chemistry |
| 194.259 g/mol | RDKit | |
| 194.05138394 g/mol | RDKit | |
| Canonical SMILES | N1=C(SC=2C=C(OCC)C=CC12)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2OS/c1-2-12-6-3-4-7-8(5-6)13-9(10)11-7/h3-5H,2H2,1H3,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KOYJWFGMEBETBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161-162 °C | CAS Common Chemistry |
| Name | 2-Amino-6-ethoxybenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.870000000000005 Ų | RDKit |
| LogP | 2.10757 | RDKit |
| Molar Refractivity | 53.19940000000002 | RDKit |
