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Melatonin Impurity 5

CAT: 1299-RM-M121605-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M121605-03Size:50 mg
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CAS Number
52450-38-1
Synonyms
N- (3- (2-formamido-5-methoxyphenyl) -3-oxopropyl) acetamide
Molecular Formula
C13H16N2O4
Molecular Weight
264.28
Target Alternative Name
Melatonin
Product Name Synonym
N- (3- (2-formamido-5-methoxyphenyl) -3-oxopropyl) acetamide

Chemical Information

N1-acetyl-N2-formyl-5-methoxykynuramine

N-gamma-Acetyl-N-2-Formyl-5-Methoxykynurenamine is an aromatic ketone.

CAS Number52450-38-1
PubChem CID171161
IUPAC NameN-[3-(2-formamido-5-methoxyphenyl)-3-oxopropyl]acetamide
Molecular FormulaC13H16N2O4
Molecular Weight264.28
XLogP0.6
Topological Polar Surface Area84.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count19
Formal Charge0
Complexity333
SMILES
CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)NC=O
InChI
InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)
InChIKey
JYWNYMJKURVPFH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N1-acetyl-N2-formyl-5-methoxykynuramine
CAS: 52450-38-1
CID: 171161
Formula: C13H16N2O4
MW: 264.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight264.28
XLogP30.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass264.11100700
Monoisotopic Mass264.11100700
Topological Polar Surface Area84.5 Ų
Heavy Atom Count19
Formal Charge0
Complexity333
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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