AG00360J

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)​-

AG00360J

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CAS Number	135729-62-3
Catalog Number	AG00360J(AGN-PC-0PKP0T)
Chemical Name	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)​-
IUPAC Name	(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
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
InChI Key	OLDRWYVIKMSFFB-SSPJITILSA-N
MDL Number	MFCD07370072
Molecular Formula	C19H25ClN2O
Molecular Weight	332.8676
NSC Number	743769
SMILES	Cl.O=C1c2c3[C@@H](CN1[C@H]1C4CCN(C1)CC4)CCCc3ccc2
UNII	23310D4I19
Synonyms	2-(1-azabicyclo(2.2.2)oct-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benz(de)isoquinolin-1-one, 2-QHBIQO, Aloxi, palonosetron, palonosetron hydrochloride, Palonosetron, (3R)-, palonosetron, (R-(R*,R*))-isomer, palonosetron, (R-(R*,S*))-isomer, palonosetron, (S-(R*,S*))-isomer, RS 25233 197, RS 25233 198, RS 25233-197, RS 25233-198, RS 25233197, RS 25233198, RS 25259, RS 25259 197, RS 25259 198, RS 25259-197, RS 25259-198, RS 25259197, RS 25259198, RS-25233-197, RS-25233-198, RS-25259, RS-25259-197, RS-25259-198, RS25233197, RS25233198, RS25259, RS25259197, RS25259198, Palonosetron hydrochloride, 135729-62-3, PALONOSETRON HCl, Aloxi, Palonosetron (Hydrochloride), Onicit, UNII-23310D4I19, RS-25259-197, (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, CHEBI:85157, (S,S)-Palonosetron Hydrochloride, 23310D4I19, RS 25259-197, Aloxi (TN), DSSTox_CID_26610, DSSTox_RID_81765, DSSTox_GSID_46610, (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one hydrochloride, CAS-135729-62-3, UNII-1J5X5HPB4C, 1J5X5HPB4C, Onicita, Paloxi, palonosetron-hcl, 135729-76-9, AK162860, Palonosetron hydrochloride [USAN:JAN], RS 25233-197, AC1OCF9K, (R,S)-Palonosetron HCl, (S,R)-Palonosetron HCl, NCGC00166415-01, CHEMBL1720, MLS001424202, SCHEMBL182478, DTXSID8046610, CTK8F0325, OLDRWYVIKMSFFB-SSPJITILSA-N, Palonosetron hydrochloride (Aloxi), Palonosetron hydrochloride, (3R)-, (3aS)-2,3,3a,4,5,6-Hexahydro-2-((3S)-3-quinuclidinyl)-1H-benz(de)isoquinolin-1-one monohydrochloride, 135755-51-0, 1H-Benz(de)isoquinolin-1-one, 2-(3S)-1-azabicyclo(2.2.2)oct-3-yl-2,3,3a,4,5,6-hexahydro-, monohydrochloride, (3aS)-, HY-A0021, KS-00000SN1, Tox21_112421, MFCD00939524, NSC743769, s3050, AKOS015895112, AKOS026751493, Tox21_112421_1, AC-1293, ACN-040771, API0003734, CCG-101081, CCG-221268, CS-0621, NC00331, NSC-743769, Palonosetron hydrochloride (JAN/USAN), Palonosetronhydrochloride hydrochloride, RL01606, RTC-070923, NCGC00166415-03, BC201360, CC-33456, CPD000469233, RS 25259, SAM001246791, SMR000469233, AB0105782, Palonosetron hydrochloride, >=98% (HPLC), TC-070923, FT-0600824, P-225, P2051, D05343, EN300-221649, RS 25259 197, W-5346, 729P623, A806977, C-20102, I14-20251, (2R,3R,6R)-2-methyl-6-(phenylsulfanyl)-3,6-dihydro-2H-pyran-3-ol, 1H-Benz[de]isoquinolin-1-one,3,3a,4,5,6-hexahydro-, (3aS)- hydrochloride, 1H-Benz[de]isoquinolin-1-one,3,3a,4,5,6-hexahydro-, [S-(R*,R*)]-, hydrochloride, Palonosetron hydrochloride, United States Pharmacopeia (USP) Reference Standard, (3aS)-2-((3S)-quinuclidin-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one 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, (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one--hydrogen chloride (1/1), (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride., (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, (3S)-3-[(3aS)-1-oxo-3a,4,5,6-tetrahydro-1H-benzo[de]isoquinolin-2(3H)-yl]-1-azabicyclo[2.2.2]octan-1-ium chloride, (S)-2-((S)-quinuclidin-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one hydrochloride, 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)-, cc-332, C19-H24-N2-O.Cl-H, Palonosetron Hydrochloride [USAN], CID6918303, CS-T-60134, B2229, Palonosetron hydrochloride, 99.5%, a 5-HT3 antagonist - 1G 1g, 135729-61-2,

Complexity	456
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	332.166g/mol
Formal Charge	0
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	332.872g/mol
Monoisotopic Mass	332.166g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	23.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number