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3-Piperazin-1-Yl-Benzo[D]Isothiazole Hydrochloride
CAS: 87691-88-1 | C11H14ClN3S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
87691-88-1
Molecular Formula:
C11H14ClN3S
Molecular Mass:
255.77 g/mol
Names and Synonyms:
3-Piperazin-1-Yl-Benzo[D]Isothiazole Hydrochloride
1,2-Benzisothiazole, 3-(1-piperazinyl)-, hydrochloride (1:1)
1,2-Benzisothiazole, 3-(1-piperazinyl)-, monohydrochloride
4-(1,2-Benzisothiazol-3-yl)piperazine hydrochloride
3-Piperazinyl-1,2-benzisothiazole hydrochloride
3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride
3-Piperazin-1-yl-benzo[d]isothiazole hydrochloride
Identifiers:
SMILES:
Cl.c1ccc2c(N3CCNCC3)nsc2c1
InChI:
InChI=1S/C11H13N3S.ClH/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14;/h1-4,12H,5-8H2;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 255.77 g/mol | CAS Common Chemistry |
| 255.774 g/mol | RDKit | |
| 255.05969612799998 g/mol | RDKit | |
| Canonical SMILES | Cl.N=1SC=2C=CC=CC2C1N3CCNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N3S.ClH/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14;/h1-4,12H,5-8H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=DOQLJTKEUIJSKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Piperazin-1-yl-benzo[d]isothiazole hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 2.1277 | RDKit |
| Molar Refractivity | 71.95070000000003 | RDKit |
