Palonosetron Impurity 18

CAT: 1299-RM-P121818-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P121818-01Size:10 mg

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CAS Number

2446343-19-5

Synonyms

(3aS) -6-hydroxy-2- ((S) -quinuclidin-3-yl) -2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one

Molecular Formula

C19H24N2O2

Molecular Weight

312.41

Target Alternative Name

Palonosetron

Product Name Synonym

(3aS) -6-hydroxy-2- ((S) -quinuclidin-3-yl) -2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one

Chemical Information

6-Hydroxy-(S,S)-Palonosetron

CAS Number	2446343-19-5
PubChem CID	155291134
IUPAC Name	(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
Molecular Formula	C19H24N2O2
Molecular Weight	312.4
XLogP	1.5
Topological Polar Surface Area	43.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	23
Formal Charge	0
Complexity	488

SMILES

C1CC(C2=C3[C@H]1CN(C(=O)C3=CC=C2)[C@@H]4CN5CCC4CC5)O

InChI

InChI=1S/C19H24N2O2/c22-17-5-4-13-10-21(16-11-20-8-6-12(16)7-9-20)19(23)15-3-1-2-14(17)18(13)15/h1-3,12-13,16-17,22H,4-11H2/t13-,16-,17?/m1/s1

InChIKey

TZDXMUXWGXFPLG-ZIAVVELASA-N

Chemical Structure

2D Structure

CAS: 2446343-19-5

CID: 155291134

Formula: C19H24N2O2

MW: 312.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	312.4
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	312.183778013
Monoisotopic Mass	312.183778013
Topological Polar Surface Area	43.8 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	488
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-P121401-01	Palonosetron Hydrochloride Impurity A
RM-P121857-01	Palonosetron Impurity 57
RM-P121811-01	Palonosetron Impurity 11
RM-P121813-01	Palonosetron Impurity 13
RM-P121804-01	Palonosetron Impurity 4
RM-P121841-01	Palonosetron Impurity 41
RM-P121847-01	Palonosetron Impurity 47
RM-P121849-01	Palonosetron Impurity 49
RM-P121850-01	Palonosetron Impurity 50
RM-P121806-01	Palonosetron Impurity 6