Meconin-d3 , CAS No.29809-15-2

CAS: 29809-15-2 Cat. No.: M936611 Summenformel: C₁₀H₇D₃O₄ Molekulargewicht: 197.2 PubChem CID: 71749883

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Specifications

Storage

Store at -20°C

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Namen und Kennungen

• Kanonisches Lächeln: COC1=C(C2=C(COC2=O)C=C1)OC
• IUPAC Name: 6-methoxy-7-(trideuteriomethoxy)-3H-2-benzofuran-1-one
• InChIKey: ORFFGRQMMWVHIB-BMSJAHLVSA-N
• INCHI: 1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3/i2D3
• Isomere SMILES: [2H]C([2H])([2H])OC1=C(C=CC2=C1C(=O)OC2)OC
• PubChem CID: 71749883
• Molekulargewicht: 197.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Isocoumarans
      • Subclass Isobenzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Isocoumarans
• Subclass: Isobenzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalides
• Alternative Parents: Anisoles Alkyl aryl ethers Lactones Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalide - Phenol ether - Anisole - Alkyl aryl ether - Benzenoid - Lactone - Carboxylic acid ester - Oxacycle - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 197.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 197.077 Da
• Monoisotopic Mass: 197.077 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 228.000
• Isotope Atom Count: 3
• 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