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3-(1-Piperazinyl)-1,2-Benzisothiazole
CAS: 87691-87-0 | C11H13N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87691-87-0
Molecular Formula:
C11H13N3S
Molecular Mass:
219.31 g/mol
Names and Synonyms:
3-(1-Piperazinyl)-1,2-Benzisothiazole
1,2-Benzisothiazole, 3-(1-piperazinyl)-
3-(1-Piperazinyl)-1,2-benzisothiazole
N-(3-Benzisothiazolyl)piperazine
1-(1,2-Benzisothiazol-3-yl)piperazine
MJ 14069
1-(Benzoisothiazol-3-yl)piperazine
ID 11614
3-(Piperazin-1-yl)benzoisothiazole
3-Piperazin-1-yl-benzo[d]isothiazole
1-(Benzisothiazol-3-yl)piperazine
3-(1-Piperazinyl)-1,2-benzothiazole
4-(1,2-Benzisothiazol-3-yl)-1-piperazine
Identifiers:
SMILES:
c1ccc2c(N3CCNCC3)nsc2c1
InChI:
InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2
Key Properties
Melting Point
87-91 °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 | 219.31 g/mol | CAS Common Chemistry |
| 219.313 g/mol | RDKit | |
| 219.083018416 g/mol | RDKit | |
| Canonical SMILES | N=1SC=2C=CC=CC2C1N3CCNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KRDOFMHJLWKXIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-91 °C | CAS Common Chemistry |
| Name | 3-(1-Piperazinyl)-1,2-benzisothiazole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.16 Ų | RDKit |
| LogP | 1.7059 | RDKit |
| Molar Refractivity | 64.70270000000002 | RDKit |
