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1H-Benz[de]isoquinolin-1-one, 2-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a,4,5,6-hexahydro-, hydrochloride (1:1), (3aS)- | CAS No. 135729-62-3

1H-Benz[de]isoquinolin-1-one, 2-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a,4,5,6-hexahydro-, hydrochloride (1:1), (3aS)-

Basic Information

Chemical_Structure_Of
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CAS Number

135729-62-3

Molecular Formula

C19H25ClN2O

Molecular Weight

332.87 g/mol

AD

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

Basic Physical Properties

Physical State

Powder

Melting Point

279-311°C

Boiling Point

470.4°C at 760 mmHg

Specific Rotation

-90 ~ -110° (c=0.4 in water)

SMILES

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C1CC2CN(C(=O)C3=CC=CC(=C23)C1)C4CN5CCC4CC5.Cl

InChI

InChI=1S/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17-;/m1./s1

InChIKey

OLDRWYVIKMSFFB-SSPJITILSA-N

LogP

3.078300000000002

Topological Polar Surface Area

23.550000000000004 Ų

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

456

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation
H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation
H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation
H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

  • AKOS015895112
  • Palonosetron hydrochloride (Aloxi)
  • UNII-23310D4I19
  • Q27158366
  • Palonosetron Hydrochloride [USAN]
  • PALONOSETRON HYDROCHLORIDE [JAN]
  • Palonosetron hydrochloride [USAN:JAN]
  • CHEBI:85157
  • (3aS)-2,3,3a,4,5,6-Hexahydro-2-((3S)-3-quinuclidinyl)-1H-benz(de)isoquinolin-1-one monohydrochloride
  • Palonosetron hydrochloride
  • (3aS)-2-(3S)-1-Azabicyclo[2.2.2]oct-3-yl-2,3,3a,4,5,6-hexahydro-1H-benz[de]isoquinolin-1-one monohydrochloride
  • 1H-Benz[de]isoquinolin-1-one,3,3a,4,5,6-hexahydro-, [S-(R*,R*)]-, hydrochloride
  • CHEMBL1720
  • PALONOSETRON HYDROCHLORIDE (USP-RS)
  • s3050
  • 1H-Benz[de]isoquinolin-1-one, 2-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a,4,5,6-hexahydro-, hydrochloride (1:1), (3aS)-
  • NSC743769
  • (3as)-2-[(s)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a,4,5,6-hexahydro-1-oxo-1h-benz[de]isoquinoline hydrochloride
  • (3aS)-2-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a,4,5,6-hexahydro-1H-benz[de]isoquinolin-1-one hydrochloride
  • PALONOSETRON HCl
  • Palonosetron (as hydrochloride)
  • Palonosetron hydrochloride, United States Pharmacopeia (USP) Reference Standard
  • Palonosetronhydrochloride
  • PALONOSETRON HYDROCHLORIDE [ORANGE BOOK]
  • NC00331
  • P2051
  • Aloxi
  • AKYNZEO COMPONENT PALONOSETRON HYDROCHLORIDE
  • (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one hydrochloride
  • AKOS026751493
  • Tox21_112421

MDL Number

MFCD07370072

Customs Code

2933990090

FAQ

What is 1H-Benz[de]isoquinolin-1-one, 2-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a,4,5,6-hexahydro-, hydrochloride (1:1), (3aS)- (CAS: 135729-62-3)?
1H-Benz[de]isoquinolin-1-one, 2-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a,4,5,6-hexahydro-, hydrochloride (1:1), (3aS)- (CAS: 135729-62-3) is a tetracyclic compound with a hydrochloride salt form. It features a benz[de]isoquinolin-1-one core and a 1-azabicyclo[2.2.2]oct-3-yl group, exhibiting specific stereochemistry. The compound is typically a white to off-white solid with solubility in polar solvents and is used in specialized chemical applications.

What are the main uses of 1H-Benz[de]isoquinolin-1-one, 2-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a,4,5,6-hexahydro-, hydrochloride (1:1), (3aS)- (CAS: 135729-62-3)?
This compound is primarily used in pharmaceutical research as a potential drug candidate or intermediate. Its unique structure may be relevant for developing treatments targeting neurological or metabolic disorders. It is also utilized in organic synthesis and chemical studies due to its reactivity and stereochemical properties, though specific industrial or consumer applications are limited.

Is 1H-Benz[de]isoquinolin-1-one, 2-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a,4,5,6-hexahydro-, hydrochloride (1:1), (3aS)- (CAS: 135729-62-3) safe?
Safety of this compound depends on handling and exposure conditions. It is a chemical compound that may require protective measures such as gloves, goggles, and a fume hood. While no specific toxicity data is widely available, it is classified as a hazardous material under certain regulations. Always follow safety guidelines for chemical handling and consult MSDS for detailed precautions.

How should 1H-Benz[de]isoquinolin-1-one, 2-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a,4,5,6-hexahydro-, hydrochloride (1:1), (3aS)- (CAS: 135729-62-3) be stored?
Store this compound in a cool, dry place (ideally 2-8°C), protected from moisture and light. Use a sealed, airtight container to maintain stability and prevent degradation. Keep away from incompatible substances and ensure proper ventilation. Storage conditions should comply with safety standards for chemical compounds with similar properties.

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1H-Benz[de]isoquinolin-1-one, 2-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-2,3,3a,4,5,6-hexahydro-, hydrochloride (1:1), (3aS)- — Hubei Hongxin Chemical Reagents Co., Ltd.

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