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5-Methoxy-2-Benzothiazolamine
CAS: 54346-87-1 | C8H8N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54346-87-1
Molecular Formula:
C8H8N2OS
Molecular Mass:
180.23 g/mol
Names and Synonyms:
5-Methoxy-2-Benzothiazolamine
2-Benzothiazolamine, 5-methoxy-
Benzothiazole, 2-amino-5-methoxy-
5-Methoxy-2-benzothiazolamine
2-Amino-5-methoxybenzothiazole
(5-Methoxybenzothiazol-2-yl)amine
5-Methoxybenzo[d]thiazol-2-amine
Identifiers:
SMILES:
COc1ccc2sc(=N)[nH]c2c1
InChI:
InChI=1S/C8H8N2OS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3,(H2,9,10)
Key Properties
Melting Point
154 °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 |
| 180.23200000000003 g/mol | RDKit | |
| 180.035733876 g/mol | RDKit | |
| Canonical SMILES | N1=C(SC=2C=CC(OC)=CC12)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2OS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=OMIHQJBWAPWLBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154 °C | CAS Common Chemistry |
| Name | 5-Methoxy-2-benzothiazolamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.87 Ų | RDKit |
| LogP | 1.7174699999999996 | RDKit |
| Molar Refractivity | 48.582400000000014 | RDKit |
