Duloxetine Impurity (alpha-Hydroxy)

CAT: 1596-AR-D02529-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-D02529-02Size:25 Units

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CAS Number

940291-11-2

Synonyms

2- (2- (3- (methylamino) propyl) thiophen-3-yl) naphthalen-1-ol

Molecular Formula

C18H19NOS

Molecular Weight

297.42

API Name

Duloxetine

Chemical Information

Duloxetine impurity (alpha-hydroxy)

CAS Number	940291-11-2
PubChem CID	16749972
IUPAC Name	2-[2-[3-(methylamino)propyl]thiophen-3-yl]naphthalen-1-ol
Molecular Formula	C18H19NOS
Molecular Weight	297.4
XLogP	4.3
Topological Polar Surface Area	60.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	21
Formal Charge	0
Complexity	324

SMILES

CNCCCC1=C(C=CS1)C2=C(C3=CC=CC=C3C=C2)O

InChI

InChI=1S/C18H19NOS/c1-19-11-4-7-17-15(10-12-21-17)16-9-8-13-5-2-3-6-14(13)18(16)20/h2-3,5-6,8-10,12,19-20H,4,7,11H2,1H3

InChIKey

XVVSCDRCFQACBR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 940291-11-2

CID: 16749972

Formula: C18H19NOS

MW: 297.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	297.4
XLogP3	4.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	297.11873540
Monoisotopic Mass	297.11873540
Topological Polar Surface Area	60.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	324
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-M03082-01	Duloxetine S-Hydroxy Impurity
AR-D02520-01	Duloxetine Impurity A
AR-D07850-01	5-Hydroxy Duloxetine
AR-D02543-01	Duloxetine Impurity 6
AR-D07840-01	Duloxetine Impurity 19
AR-D06133-01	Duloxetine impurity 10
AR-D02541-01	Duloxetine Impurity 4
AR-D02537-01	Duloxetine Impurity 1
AR-D07836-01	Duloxetine Impurity 7
AR-D07849-01	Duloxetine Impurity 23

Catalog	Name
RM-D122411-01	Duloxetine Hydroxy Impurity
436661	5-Hydroxy Duloxetine
438640	6-Hydroxy Duloxetine
013711	4-Hydroxy Duloxetine
RM-D122466-01	Duloxetine Impurity 66
RM-D122455-01	Duloxetine Impurity 55
RM-D122462-01	Duloxetine Impurity 62
RM-D122416-01	Duloxetine Impurity 16
RM-D122451-01	Duloxetine Impurity 51
RM-D122478-01	Duloxetine Impurity 78