Back to Search
2-Amino-4-Methylbenzothiazole
CAS: 1477-42-5 | C8H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1477-42-5
Molecular Formula:
C8H8N2S
Molecular Mass:
164.23 g/mol
Names and Synonyms:
2-Amino-4-Methylbenzothiazole
2-Benzothiazolamine, 4-methyl-
Benzothiazole, 2-amino-4-methyl-
Benzothiazole, 1-amino-3-methyl-
4-Methyl-2-benzothiazolamine
2-Amino-4-methylbenzothiazole
4-Methyl-2-aminobenzothiazole
4-Methylbenzothiazol-2-ylamine
NSC 28732
4-Methyl-1,3-benzothiazol-2-amine
4-Methylbenzo[d]thiazol-2-amine
2-Amino-4-methylbenzo[d]thiazole
Identifiers:
SMILES:
Cc1cccc2sc(=N)[nH]c12
InChI:
InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3,(H2,9,10)
Key Properties
Melting Point
138 °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 | 164.23 g/mol | CAS Common Chemistry |
| 164.23300000000003 g/mol | RDKit | |
| 164.040819256 g/mol | RDKit | |
| Canonical SMILES | N1=C(SC2=CC=CC(=C12)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=GRIATXVEXOFBGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | 2-Amino-4-methylbenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 2.01729 | RDKit |
| Molar Refractivity | 46.76740000000001 | RDKit |
