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5,6-Dimethoxy-3H-isobenzofuran-1-one - 97%, high purity , CAS No.759409-69-3

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5,6-Dimethoxy-3H-isobenzofuran-1-one - 97%, high purity , CAS No.759409-69-3

COA

Grade & Purity:

≥97%

Cas Number: 759409-69-3
Molecular Weight: 194.19
PubChem CID: 230460

In stock

Item Number

D353571

Grouped product items
SKU	Size	Availability	Price
D353571-50mg	50mg	3	$61.90
D353571-250mg	250mg	3	$235.90
D353571-1g	1g	4	$723.90

Basic Description

Synonyms	F11028 \| 1(3H)-Isobenzofuranone,6-dimethoxy- \| SPBio_001864 \| A838556 \| Q27194441 \| CHEBI:113547 \| DTXSID20282301 \| SY112692 \| 5,6-dimethoxy-phthalide \| 5,6-dimethoxy-1(3H)-Isobenzofuranone \| AB00052752-02 \| AKOS000265096 \| CCG-37504 \| BRD-K94324294-001-0
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Isocoumarans
    - Subclass Isobenzofuranones

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Isocoumarans
Subclass	Isobenzofuranones
Intermediate Tree Nodes	Not available
Direct Parent	Phthalides
Alternative Parents	Anisoles Alkyl aryl ethers Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phthalide - Anisole - Alkyl aryl ether - Benzenoid - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	5,6-dimethoxy-3H-2-benzofuran-1-one
INCHI	InChI=1S/C10H10O4/c1-12-8-3-6-5-14-10(11)7(6)4-9(8)13-2/h3-4H,5H2,1-2H3
InChIKey	UKFAWRZYFYOXEG-UHFFFAOYSA-N
Smiles	COC1=C(C=C2C(=C1)COC2=O)OC
Isomeric SMILES	COC1=C(C=C2C(=C1)COC2=O)OC
Molecular Weight	194.19
Reaxy-Rn	145392
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=145392&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

3 results found

Lot Number	Certificate Type	Date	Item
H2220182	Certificate of Analysis	Jun 09, 2025	D353571
H2220183	Certificate of Analysis	Jun 09, 2025	D353571
H2220184	Certificate of Analysis	Jun 09, 2025	D353571

Chemical and Physical Properties

Refractive Index	n20D1.55 (Predicted)
Boil Point(°C)	~403.0° C at 760 mmHg (Predicted)
Melt Point(°C)	94.32° C (Predicted)
Molecular Weight	194.180 g/mol
XLogP3	1.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	194.058 Da
Monoisotopic Mass	194.058 Da
Topological Polar Surface Area	44.800 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	228.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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