RS 42358-197
Basic information
- CAS
135729-55-4- Standard SMILES
Cl.O=c1c2cccc3c2c(cn1[C@@H]1CN2CCC1CC2)CCC3- InChIKey
PEMWWRCTBNOHCX-UNTBIKODSA-N- Molecular formula
- C19H23ClN2O
- Average molar mass
- 330.8 g/mol
- Monoisotopic mass
- 330.1498911
Overview
a 5-hydroxytryptamine-3 receptor ligand; structure given in first source
Names & identifiers
- Preferred name
- RS 42358-197
- IUPAC
- 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride
- English name
- RS 42358-197
- Molecular formula
- C19H23ClN2O
- Molecular weight
- 330.86
Names & synonyms
135729-55-4RS 42358-197RS-42358-197866E0T17RQDTXSID201595041H-Benz(de)isoquinolin-1-one, 2-(1-azabicyclo(2.2.2)oct-3-yl)-2,4,5,6-tetrahydro-, monohydrochloride, (S)-RefChem:930928DTXCID8081995Palonosetron-3-ene HydrochlorideCHEMBL544784(3H)-RS-42358-197Dehydro Palonosetron (hydrochloride)
Show more names
Palonosetron USP RC EPalonosetron Impurity 1 HClPalonosetron USP Impurity ERS 42358-197, 10 mM in DMSORS 42358-197 (hydrochloride)Palonosetron Impurity 25 HCl
(S)-N-(1-Azabicyclo(2.2.2)oct-3-yl)-2,4,5,6-tetrahydro-1H-benzo(de)isoquinolin-1-one hydrochloride(S)-2-(quinuclidin-3-yl)-2,4,5,6-tetrahydro-1H-benzo[de]isoquinolin-1-one hydrochloride2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloridePalonosetron Impurity 72-[(3S)-1-Azabicyclo[2.2.2]oct-3-yl] 2,4,5,6-tetrahydro-1H-benzo[de]isoquinolin-1-one hydrochlorideDehydro palonosetron hydrochloride2-((3S)-1-AZABICYCLO(2.2.2)OCT-3-YL) 2,4,5,6-TETRAHYDRO-1H-BENZO(DE)ISOQUINOLIN-1-ONE HYDROCHLORIDEPalonosetron-3-ene
Database identifiers
- CAS
135729-55-4- PubChem CID
- 148209
- DTXSID
DTXSID20159504- ChEMBL
CHEMBL544784- UNII
- 866E0T17RQ
Properties
Computed structural properties
- Topological polar surface area
- 23.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 506
Physicochemical properties
- Melting point
- 160 °C · >160°C
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- Methanol (Slightly), Water (Slightly)
- form
- Solid
- color
- Off-White to Yellow
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C19H22N2O.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;/h2,4,6,11,13,17H,1,3,5,7-10,12H2;1H/t17-;/m1./s1
- InChIKey
- PEMWWRCTBNOHCX-UNTBIKODSA-N
- SMILES
- [Cl-].N21C[C@H](C(CC2)CC1)N3C=C4CCCc5c4c(ccc5)C3=O.[H+]
- FDA UNII
- 866 E0T17RQ · 866E0T17RQ
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- hs_code
- 2933790002
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesPalonosetron-3-ene Hydrochloride is an impurity of Palonosetron (P165800), a serotonin 5-HT3 receptor antagonist used in the prevention and treatment of chemotherapy-induced nausea and vomiting (CINV). Antiemetic.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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