Agomelatine Impurity A HCl

CAT: 1596-AR-A01526-01Size: 50 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-A01526-01Size:50 Units

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CAS Number

139525-77-2

Synonyms

2- (7-methoxynaphthalen-1-yl) ethanamine hydrochloride; Agomelatine Impurity A HCl

Molecular Formula

C13H15NO. HCl

Molecular Weight

201.27 36.46

API Name

Agomelatine

Chemical Information

2-(7-Methoxynaphthalen-1-yl)ethan-1-amine hydrochloride

CAS Number	139525-77-2
PubChem CID	16050055
IUPAC Name	2-(7-methoxynaphthalen-1-yl)ethanamine;hydrochloride
Molecular Formula	C13H16ClNO
Molecular Weight	237.72
Topological Polar Surface Area	35.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	16
Formal Charge	0
Complexity	195

SMILES

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

InChI

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

InChIKey

HPYGZUDDGWEYDQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 139525-77-2

CID: 16050055

Formula: C13H16ClNO

MW: 237.72

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	237.72
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	237.0920418
Monoisotopic Mass	237.0920418
Topological Polar Surface Area	35.3 Å²
Heavy Atom Count	16
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	2
Compound Is Canonicalized	Yes