Geodin - ≥95% , CAS No.427-63-4

CAS: 427-63-4 Cat. No.: G274653 Molecular Weight: 399.18

GRADE & PURITY ≥95%

Synonyms

SCHEMBL846323 | DTXSID80962632 | methyl 5,7-dichloro-4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-3h-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate | MFCD00600308 | BS-1040 | methyl 5,7-dichloro-4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxo-3H-spiro[b

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

SCHEMBL846323 | DTXSID80962632 | methyl 5, 7-dichloro-4-hydroxy-6'-methoxy-6-methyl-3, 4'-dioxo-3h-spiro[1-benzofuran-2, 1'-cyclohexa[2, 5]diene]-2'-carboxylate | MFCD00600308 | BS-1040 | methyl 5, 7-dichloro-4-hydroxy-6'-methoxy-6-methyl-3, 4'-dioxo-3H-spiro[b

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Anthraquinone-derived PAI-1 (plasminogen activator inhibitor) inhibitor. Glucose uptake stimulator. Active in vitro.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=C2C(=C1Cl)OC3(C2=O)C(=CC(=O)C=C3OC)C(=O)OC)O)Cl
• IUPAC Name: methyl 5,7-dichloro-4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
• InChIKey: LUBKKVGXMXTXOZ-UHFFFAOYSA-N
• INCHI: 1S/C17H12Cl2O7/c1-6-11(18)13(21)10-14(12(6)19)26-17(15(10)22)8(16(23)25-3)4-7(20)5-9(17)24-2/h4-5,21H,1-3H3
• Isomeric SMILES: CC1=C(C(=C2C(=C1Cl)OC3(C2=O)C(=CC(=O)C=C3OC)C(=O)OC)O)Cl
• Molecular Weight: 399.18
• Reaxy-Rn: 97909
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=97909&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Coumarans Aryl alkyl ketones Alkyl aryl ethers Benzenoids Aryl chlorides Vinylogous esters Vinylogous acids Methyl esters Enoate esters Cyclic ketones Oxacyclic compounds Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Benzofuran - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - Aryl chloride - Aryl halide - Benzenoid - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous ester - Vinylogous acid - Ketone - Carboxylic acid ester - Cyclic ketone - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Oxacycle - Organic oxygen compound - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• External Descriptors: Not available

Data sources

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

Chemical and Physical Properties

• Solubility: Soluble in DMSO
• Molecular Weight: 399.200 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 397.996 Da
• Monoisotopic Mass: 397.996 Da
• Topological Polar Surface Area: 99.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 731.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1