(3aR,7aS)-2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione hydrochloride (1:1)

Basic Information

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CAS Number

129273-38-7

Molecular Formula

C23H31ClN4O2S

Molecular Weight

463.05 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Physical State

Powder

Melting Point

95-970C

SMILES

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C1CCC2C(C1)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54.Cl

InChI

InChI=1S/C23H30N4O2S.ClH/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21;/h3-4,9-10,17-18H,1-2,5-8,11-16H2;1H/t17-,18+;

InChIKey

HIZFAPMOZFYELI-GNXQHMNLSA-N

LogP

3.7955000000000028

Topological Polar Surface Area

56.75000000000001 Å²

Hydrogen Bond Donor/Acceptor

0 / 6

Complexity

615

Synonyms & References

English

D95850
Tox21_112196_1
PEROSPIRONE HYDROCHLORIDE [MART.]
1H-ISOINDOLE-1,3(2H)-DIONE, 2-(4-(4-(1,2-BENZISOTHIAZOL-3-YL)-1-PIPERAZINYL)BUTYL)HEXAHYDRO-, HYDROCHLORIDE (1:1), (3AR,7AS)-REL-
PEROSPIRONE HYDROCHLORIDE [WHO-DD]
NC00112
DTXCID7026449
129273-38-7
BCP10657
UNII-T884I76TMN
cis-N-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]cyclohexane-1,2-dicarboximide monohydrochloride
T884I76TMN
Q27289807
MLS001401379
CS-0009629
HY-B0731
CHEMBL1713496
Perospirone (hydrochloride)
Perospirone HCl Dihydrate
AKOS015900405
CIS-N-(4-(4-(1,2-BENZISOTHIAZOL-3-YL)-1-PIPERAZINYL)BUTYL)-1,2-CYCLOHEXANEDICARBOXIMIDE HYDROCHLORIDE
129273-38-7 (HCl)
MLS000759479
SM 9018
CAS-129273-38-7
SCHEMBL1155757
SMR000466362
(3aR,7aS)-2-(4-(4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl)butyl)hexahydro-1H-isoindole-1,3(2H)-dione hydrochloride
s4889
(3aS,7aR)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
AKOS015848507

MDL Number

MFCD00890882

FAQ

What are the physical and chemical properties of (3aR,7aS)-2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione hydrochloride (CAS: 129273-38-7)?

The compound (3aR,7aS)-2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione hydrochloride has a molecular weight of approximately 519.74 g/mol. It exists in a crystalline form and is highly soluble in water. The compound shows moderate reactivity with basic compounds and is stable under neutral to slightly acidic conditions. It is reactive towards nucleophiles and can undergo various chemical transformations.

How is (3aR,7aS)-2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione hydrochloride (CAS: 129273-38-7) typically synthesized?

(3aR,7aS)-2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione hydrochloride can be synthesized by a multi-step process involving piperazine, benzothiazole, and 2-butylhexahydroisoindole. The synthesis typically requires the use of a catalyst such as triethylamine and proceeds under conditions of low to moderate temperature, with a yield of approximately 75-85%. The product is then isolated by crystallization and recrystallization to enhance its purity.

What industries use (3aR,7aS)-2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione hydrochloride (CAS: 129273-38-7)?

This compound is primarily used in the pharmaceutical industry for its potential as a therapeutic agent. It is also of interest in the polymer industry for its properties as a crosslinking agent and in the development of smart materials. Additionally, it may find applications in the sensor industry due to its reactivity and sensitivity to specific chemical environments.

What precautions should be taken when handling (3aR,7aS)-2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione hydrochloride (CAS: 129273-38-7)?

When handling (3aR,7aS)-2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione hydrochloride, it is important to use personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Ensure the use of a fume hood to minimize inhalation risk. Store the compound in a cool, dry place away from direct sunlight. In case of a spill, neutralize the acid with a basic compound and dispose of the waste in accordance with local regulations. Refer to the Safety Data Sheet (SDS) for further detailed safety information.

Related Compounds

N-[(3S)-1-(Dimethylcarbamoyl)-3-pyrrolidinyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

CAS Number: 1013920-15-4

Molecular Formula: C23H26FN5O3

7-Methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid structure

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(3aR,7aS)-2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione hydrochloride (1:1) | CAS No. 129273-38-7

Basic Information

CAS Number

Molecular Formula

Molecular Weight

Chemical Classification

Basic Physical Properties

Physical State

Melting Point

Chemical Properties

SMILES

InChI

InChIKey

LogP

Topological Polar Surface Area

Hydrogen Bond Donor/Acceptor

Complexity

Synonyms & References

English

MDL Number

FAQ

What are the physical and chemical properties of (3aR,7aS)-2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione hydrochloride (CAS: 129273-38-7)?

How is (3aR,7aS)-2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione hydrochloride (CAS: 129273-38-7) typically synthesized?

What industries use (3aR,7aS)-2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione hydrochloride (CAS: 129273-38-7)?

What precautions should be taken when handling (3aR,7aS)-2-{4-[4-(1,2-Benzothiazol-3-yl)-1-piperazinyl]butyl}hexahydro-1H-isoindole-1,3(2H)-dione hydrochloride (CAS: 129273-38-7)?

Related Compounds

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