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135755-51-0 molecular structure
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(5R)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-2-one hydrochloride

ChemBase ID: 176206
Molecular Formular: C19H25ClN2O
Molecular Mass: 332.8676
Monoisotopic Mass: 332.16554111
SMILES and InChIs

SMILES:
c12c3cccc1C(=O)N(C[C@@H]2CCC3)[C@H]1C2CCN(C1)CC2.Cl
Canonical SMILES:
O=C1N(C[C@H]2c3c1cccc3CCC2)[C@@H]1CN2CCC1CC2.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+;/m0./s1
InChIKey:
OLDRWYVIKMSFFB-KPVRICSOSA-N

Cite this record

CBID:176206 http://www.chembase.cn/molecule-176206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5R)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-2-one hydrochloride
IUPAC Traditional name
palonosetron hydrochloride
Synonyms
(3aR)-2-(3S)-1-Azabicyclo[2.2.2]oct-3-yl-2,3,3a,4,5,6-hexahydro-1H-benz[de]isoquinolin-1-one Hydrochloride
RS 25233-198
(R,S)-Palonosetron Hydrochloride
CAS Number
135755-51-0
PubChem SID
164232116
PubChem CID
178148

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P165795 external link Add to cart
PubChem 178148 external link
Data Source Data ID Price
TRC
P165795 external link Add to cart Please log in.
Data Source Data ID
PubChem 178148 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.109810375  LogD (pH = 7.4) 1.8701022 
Log P 2.5460126  Molar Refractivity 88.5213 cm3
Polarizability 33.791428 Å3 Polar Surface Area 23.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P165795 external link
The (R,S)-enantiomer of Palonosetron (P165800), a potent and selective antagonist, with 5-HT3 receptor in vitro. An impurity of Palonosetron.

REFERENCES

REFERENCES

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  • • Clark, R.D., et al.: J. Med. Chem., 36, 2645 (1993)
  • • Wong, E.H.F., et al.: Br. J. Pharmacol., 114, 851 (1993)
  • • Grunberg, S.M., et al.: Expert. Opin. Pharmacother., 4, 2297 (1993)
  • • Eisenberg, P., et al.: Ann. Oncol., 15, 330 (1993)
  • • Siddiqui, M.A.A., et al
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PATENTS

PATENTS

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INTERNET

INTERNET

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