5-Methoxypiperonal - ≥98% , CAS No.5780-07-4

CAS: 5780-07-4 Cat. No.: M331390 Molecular Weight: 180.16 EC Number: 227-304-8

GRADE & PURITY ≥98%

Synonyms

AS-57202 | 7-methoxy-1,3-benzodioxole-5-carboxaldehyde | STK667579 | 7-METHYOXY-1,3-BENZODIOXOLE-5-CARBOXALDEHYDE | 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy- | 7-methoxy-2H-1,3-benzodioxole-5-carbaldehyde | EINECS 227-304-8 | A923092 | SCHEMBL1418594

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Product Application:

5-Methoxypiperonal is used in the synthesis of oxazole combretastatin A-4 analogs showing anti-tumor activity. It is also used in the synthesis of endothelin-A antagonist ABT-546, and further in the synthesis of antidepressant rolipram.

Specifications

Synonyms

AS-57202 | 7-methoxy-1, 3-benzodioxole-5-carboxaldehyde | STK667579 | 7-METHYOXY-1, 3-BENZODIOXOLE-5-CARBOXALDEHYDE | 1, 3-Benzodioxole-5-carboxaldehyde, 7-methoxy- | 7-methoxy-2H-1, 3-benzodioxole-5-carbaldehyde | EINECS 227-304-8 | A923092 | SCHEMBL1418594

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488182733
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182733
• Canonical Smiles: COC1=CC(=CC2=C1OCO2)C=O
• IUPAC Name: 7-methoxy-1,3-benzodioxole-5-carbaldehyde
• InChIKey: LOFRBHZYZCIOJO-UHFFFAOYSA-N
• INCHI: 1S/C9H8O4/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-4H,5H2,1H3
• Isomeric SMILES: COC1=CC(=CC2=C1OCO2)C=O
• Molecular Weight: 180.16
• Reaxy-Rn: 384077
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=384077&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Anisoles Aryl-aldehydes Alkyl aryl ethers Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Anisole - Aryl-aldehyde - Alkyl aryl ether - Benzenoid - Oxacycle - Ether - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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

Associated Targets(non-human)

Hepatitis B virus (7925 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: Air sensitive
• Molecular Weight: 180.160 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 180.042 Da
• Monoisotopic Mass: 180.042 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 194.000
• 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