Melatonin Impurity 3

CAT: 1596-AR-M04151-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-M04151-06Size:250 Units

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CAS Number

67199-08-0

Synonyms

1- (3a-hydroxy-5-methoxy-3,3a,8,8a-tetrahydropyrrolo[2,3-b]indol-1 (2H) -yl) ethan-1-one

Molecular Formula

C13H16N2O3

Molecular Weight

248.28

API Name

Melatonin

Chemical Information

Cyclic 3-Hydroxy Melatonin

Cyclic 3-Hydroxymelatonin is a pyrroloindole.

CAS Number	67199-08-0
PubChem CID	85950298
IUPAC Name	1-(8b-hydroxy-7-methoxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-3-yl)ethanone
Molecular Formula	C13H16N2O3
Molecular Weight	248.28
XLogP	0.4
Topological Polar Surface Area	61.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	18
Formal Charge	0
Complexity	362

SMILES

CC(=O)N1CCC2(C1NC3=C2C=C(C=C3)OC)O

InChI

InChI=1S/C13H16N2O3/c1-8(16)15-6-5-13(17)10-7-9(18-2)3-4-11(10)14-12(13)15/h3-4,7,12,14,17H,5-6H2,1-2H3

InChIKey

VADOSKJWFKUPQF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 67199-08-0

CID: 85950298

Formula: C13H16N2O3

MW: 248.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	248.28
XLogP3	0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	248.11609238
Monoisotopic Mass	248.11609238
Topological Polar Surface Area	61.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	362
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes