exo-3,6-Epoxy-1,2,3,6-tetrahydrophthalic Anhydride - ≥98% , CAS No.6118-51-0

CAS: 6118-51-0 Cat. No.: I134235 Molecular Weight: 166.13 Beilstein Registry Number: 19(2)181 EC Number: 629-406-1

GRADE & PURITY ≥98%

Synonyms

3,2,3,6-tetrahydrophthalic anhydride | 7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic anhydride | NSC14002 | NSC-14002 | A833080 | MFCD00151506 | NSC 231495 | 4,10-Dioxa-tricyclo[5.2.1.0*2,6*]dec-8-ene-3,5-dione | 7-Oxabicyclo[2.2.1]-5-heptene-2,3-dicarbo

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

3, 2, 3, 6-tetrahydrophthalic anhydride | 7-Oxabicyclo[2.2.1]hept-5-ene-2, 3-dicarboxylic anhydride | NSC14002 | NSC-14002 | A833080 | MFCD00151506 | NSC 231495 | 4, 10-Dioxa-tricyclo[5.2.1.0*2, 6*]dec-8-ene-3, 5-dione | 7-Oxabicyclo[2.2.1]-5-heptene-2, 3-dicarbo

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187124
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187124
• Canonical Smiles: C1=CC2C3C(C1O2)C(=O)OC3=O
• IUPAC Name: 4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• InChIKey: QQYNRBAAQFZCLF-UHFFFAOYSA-N
• INCHI: 1S/C8H6O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h1-6H
• Isomeric SMILES: C1=CC2C3C(C1O2)C(=O)OC3=O
• RTECS: KC9650000
• Molecular Weight: 166.13
• Beilstein: 19(2)181
• Reaxy-Rn: 162153
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=162153&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Furofurans
• Alternative Parents: Dicarboxylic acids and derivatives Tetrahydrofurans Dihydrofurans Carboxylic acid anhydrides Lactones Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Furofuran - Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Dihydrofuran - Tetrahydrofuran - Lactone - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. 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

Associated Targets(non-human)

Ppp2r1a Serine/threonine protein phosphatase 2A, 65 kDa regulatory subunit A, alpha isoform (4 Activities)

Discover Target: Ppp2r1a

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Hydrolyzes in water.
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 118°C
• Molecular Weight: 166.130 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 166.027 Da
• Monoisotopic Mass: 166.027 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 278.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Yangjing Chen, Zhiyu Hu, Hongting Pu.  (2023)  Macromolecular Metamorphosis in a Polymer Network via the Reversible Collapse of Single-Chain Nanoparticles.  MACROMOLECULES,      [PMID:] [10.1021/acs.macromol.3c01627]