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Scopolin

CAT: 1459-CS-BS-00273Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1459-CS-BS-00273Size:1 Each
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Description
Scopolin is listed under Pesticide Standards and is intended for analytical research, quality control and pharmaceutical reference standard applications. The product is supplied by Clearsynth under CAT No. CS-BS-00273. Clearsynth provides this compound for research and analytical use, with product information including CAS number, molecular formula, molecular weight and product enquiry details.
Overview
Useful research chemical for a range of applications.
CAS Number
531-44-2
Synonyms
Scopolin
Molecular Formula
C 16 H 18 O 9
Molecular Weight
354.31
Additionnal Information
Scopolin is supplied with detailed characterization data compliant with regulatory guideline. Scopolin can be used for analytical method development, method validation (AMV), Quality Control (QC), ANDA-related analytical work, and commercial pharmaceutical research applications.
Storage Conditions
Refer MSDS for complete information.
Applications Notes
Useful research chemical for a range of applications.
HSN Code
38229010
Hazard Compound
Refer MSDS for complete information.

Chemical Information

Scopolin

Scopolin is a member of the class of coumarins that is scopoletin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of coumarins and a monosaccharide derivative. It is functionally related to a scopoletin.

CAS Number531-44-2
PubChem CID439514
IUPAC Name6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Molecular FormulaC16H18O9
Molecular Weight354.31
XLogP-1.1
Topological Polar Surface Area135
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity510
SMILES
COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
InChIKey
SGTCGCCQZOUMJJ-YMILTQATSA-N
Chemical Structure
2D Structure
2D structure of Scopolin
CAS: 531-44-2
CID: 439514
Formula: C16H18O9
MW: 354.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight354.31
XLogP3-1.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass354.09508215
Monoisotopic Mass354.09508215
Topological Polar Surface Area135 Ų
Heavy Atom Count25
Formal Charge0
Complexity510
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
CS-T-102444Scopoline Methoiodide-d3
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CatalogName
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HY-N0341RScopolin (Standard)

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