CAS No.: 87691-87-0 — 3-(1-Piperazinyl)-1,2-benzisothiazole (4-(1,2-苯并异噻唑-3-基)-1-哌嗪)

1. Primary Information

English name:	3-(1-Piperazinyl)-1,2-benzisothiazole
CAS No.:	87691-87-0
Molecular formula:	C₁₁H₁₃N₃S
Molecular weight:	219.31 g/mol
SMILES:	C1CN(CCN1)C2=NSC3=CC=CC=C32
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	160	RT	in stock	-
Kehua Intelligence	5g	97%	41	RT	in stock	-
Kehua Intelligence	25g	97%	148	RT	in stock	-
Kehua Intelligence	100g	97%	533	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 30 0 0 0 0 0 0 0999 V2000 1.8273 -2.3576 -0.2638 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 -0.2907 -0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0285 0.6862 -0.1007 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 -2.1274 -0.2371 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 0.7072 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4431 -1.0985 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 1.5381 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 -0.2035 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 -0.8258 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0826 0.0439 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 -0.7048 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 1.4411 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 -0.1154 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4503 2.0387 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 1.2685 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 0.1752 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 1.3787 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 -1.6755 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 -1.8122 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6037 2.1831 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 2.1960 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4466 -0.8314 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 0.3875 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7948 1.2720 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 2.0715 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4332 -0.7122 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 3.1128 0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 1.7477 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-piperazin-1-yl-1,2-benzothiazole

4.2 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

4.3 InChIKey

KRDOFMHJLWKXIU-UHFFFAOYSA-N

4.4 Canonical SMILES

C1CN(CCN1)C2=NSC3=CC=CC=C32

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)