Agomelatine Intermediate

CAT: 1299-RM-A150951-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-A150951-02Size:25 mg

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CAS Number

138113-09-4

Synonyms

2- (7-methoxynaphthalen-1-yl) ethanamine

Molecular Formula

C13H15NO

Molecular Weight

201.26

Target Alternative Name

Agomelatine

Product Name Synonym

2- (7-methoxynaphthalen-1-yl) ethanamine

Chemical Information

7-Methoxy-1-naphthaleneethanamine

CAS Number	138113-09-4
PubChem CID	11052667
IUPAC Name	2-(7-methoxynaphthalen-1-yl)ethanamine
Molecular Formula	C13H15NO
Molecular Weight	201.26
XLogP	2.5
Topological Polar Surface Area	35.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	195

SMILES

COC1=CC2=C(C=CC=C2CCN)C=C1

InChI

InChI=1S/C13H15NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h2-6,9H,7-8,14H2,1H3

InChIKey

YXDUMIVUPSVYLB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 138113-09-4

CID: 11052667

Formula: C13H15NO

MW: 201.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	201.26
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	201.115364102
Monoisotopic Mass	201.115364102
Topological Polar Surface Area	35.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	195
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
RM-A056320-01	Agomelatine
RM-A056321-01	Agomelatine Impurity A
RM-A056360-01	Agomelatine-D3
RM-A056336-01	Agomelatine D6
RM-A056327-01	Agomelatine Impurity G (7-Desmethyl Agomelatine)
RM-A056338-01	Agomelatine Impurity 38
RM-A056332-01	Agomelatine Impurity L
RM-A056351-01	Agomelatine Impurity 51
RM-A056344-01	Agomelatine Impurity 44
RM-A056355-01	Agomelatine Impurity 55

Catalog	Name
259009-01	Agomelatine
CS-O-02621	Agomelatine-d6