Melatonin Impurity 1

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CAT#:1596-AR-M04148-01Size:10 Units

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CAS Number

52450-39-2

Synonyms

N- (3- (2-amino-5-methoxyphenyl) -3-oxopropyl) acetamide

Molecular Formula

C12H16N2O3

Molecular Weight

236.27

API Name

Melatonin

Chemical Information

N1-Acetyl-5-methoxykynuramine

N-acetyl-5-methoxykynuramine is a member of kynurenamines.

CAS Number	52450-39-2
PubChem CID	390658
IUPAC Name	N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]acetamide
Molecular Formula	C12H16N2O3
Molecular Weight	236.27
XLogP	0.7
Topological Polar Surface Area	81.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	17
Formal Charge	0
Complexity	281

SMILES

CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)N

InChI

InChI=1S/C12H16N2O3/c1-8(15)14-6-5-12(16)10-7-9(17-2)3-4-11(10)13/h3-4,7H,5-6,13H2,1-2H3,(H,14,15)

InChIKey

RJQIZOKNUKRKTP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 52450-39-2

CID: 390658

Formula: C12H16N2O3

MW: 236.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	236.27
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	236.11609238
Monoisotopic Mass	236.11609238
Topological Polar Surface Area	81.4 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	281
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