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4-Methoxy-2-Benzothiazolamine
CAS: 5464-79-9 | C8H8N2OS
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5464-79-9
Molecular Formula:
C8H8N2OS
Molecular Mass:
180.23 g/mol
Names and Synonyms:
4-Methoxy-2-Benzothiazolamine
2-Benzothiazolamine, 4-methoxy-
Benzothiazole, 2-amino-4-methoxy-
Benzothiazole, 1-amino-3-methoxy-
4-Methoxy-2-benzothiazolamine
2-Amino-4-methoxybenzothiazole
4-Methoxy-1,3-benzothiazol-2-ylamine
NSC 28740
4-Methoxy-1,3-benzothiazol-2-amine
(4-Methoxybenzothiazol-2-yl)amine
2-Amino-4-methoxy-1,3-benzothiazole
4-Methoxy-2-aminobenzothiazole
4-Methoxybenzo[d]thiazol-2-amine
Identifiers:
SMILES:
COc1cccc2sc(=N)[nH]c12
InChI:
InChI=1S/C8H8N2OS/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3,(H2,9,10)
Key Properties
Melting Point
146 °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 | 180.23 g/mol | CAS Common Chemistry |
| 180.232 g/mol | RDKit | |
| 180.035733876 g/mol | RDKit | |
| 182.118 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(SC=2C=CC=C(OC)C12)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2OS/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YEBCRAVYUWNFQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | 4-Methoxy-2-benzothiazolamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| 11 | chempirical lib | |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| 0 | chempirical lib | |
| Topological Polar Surface Area | 48.87 Ų | RDKit |
| 33.23 Ų | chempirical lib | |
| LogP | 1.7174699999999998 | RDKit |
| 1.7175 | RDKit | |
| 0.59 | chempirical lib | |
| Molar Refractivity | 48.58240000000001 | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.29 | chempirical lib |
Related Molecules
Other compounds with formula C8H8N2OS
