3-Piperazin-1-yl-benzo[d]isothiazole hydrochloride

C₁₁H₁₄ClN₃SCAS 87691-88-1255.76 g/mol

Open in Covalent MOL file

Secondary amine Tertiary amine

Properties

Molecular formula: C₁₁H₁₄ClN₃S
Molar mass: 255.76 g/mol
Exact mass: 255.0597 Da
logP: 2.13Crippen estimate
Polar surface area: 28.2 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowedAcute toxicity, oral
H317 May cause an allergic skin reactionSensitization, Skin
H319 Causes serious eye irritationSerious eye damage/eye irritation
H361f *** Suspected of damaging fertilityReproductive toxicity
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 612-244-00-0), via PubChem.

Precautionary statements

P203, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P318, P321, P330, P333+P317, P337+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

87691-88-1

SMILES

Cl.c1ccc2c(N3CCNCC3)nsc2c1

InChIKey

DOQLJTKEUIJSKK-UHFFFAOYSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

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

Work with 3-Piperazin-1-yl-benzo[d]isothiazole hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3-(1-Piperazinyl)-1,2-benzisothiazole87691-87-0Free base 3-(1-Piperazinyl)-1,2-benzisothiazole hydrochloride144010-02-6

Similar compounds

SM 9018129273-38-749 % similar 1-Phenylpiperazine hydrochloride2210-93-747 % similar 1-(1-Benzothiophen-4-yl)piperazine hydrochloride913614-18-347 % similar 1-(2-Pyridyl)piperazine monohydrochloride129394-11-245 % similar Lurasidone hydrochloride367514-88-344 % similar Ziprasidone hydrochloride122883-93-644 % similar 2-Piperazin-1-yl-1,3-benzothiazole55745-83-043 % similar 1-(2-Fluorophenyl)piperazine hydrochloride1011-16-142 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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