O-(5-Norbornene-2,3-dicarboximido)-N,N,N′,N′-tetramethyluronium tetrafluoroborate - ≥98% , CAS No.125700-73-4

CAS: 125700-73-4 Cat. No.: N113351 Molecular Weight: 365.13 EC Number: 624-764-5 PubChem CID: 14309593

GRADE & PURITY ≥98%

Synonyms

2-(1,3-Dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-1,1,3,3-tetramethyluronium tetrafluoroborate | TNTU | 2-(5-Norbornene-2,3-dicarboximido)-1,1,3,3-tetramethyluronium Tetrafluoroborate

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

2-(1, 3-Dioxo-3a, 4, 7, 7a-tetrahydro-1H-4, 7-methanoisoindol-2(3H)-yl)-1, 1, 3, 3-tetramethyluronium tetrafluoroborate | TNTU | 2-(5-Norbornene-2, 3-dicarboximido)-1, 1, 3, 3-tetramethyluronium Tetrafluoroborate

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198632
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198632
• Canonical Smiles: [B-](F)(F)(F)F.CN(C)C(=[N+](C)C)ON1C(=O)C2C3CC(C2C1=O)C=C3
• IUPAC Name: [dimethylamino-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxy]methylidene]-dimethylazanium;tetrafluoroborate
• InChIKey: DMTWWFCCBWWXSA-UHFFFAOYSA-N
• INCHI: 1S/C14H20N3O3.BF4/c1-15(2)14(16(3)4)20-17-12(18)10-8-5-6-9(7-8)11(10)13(17)19;2-1(3,4)5/h5-6,8-11H,7H2,1-4H3;/q+1;-1
• Isomeric SMILES: [B-](F)(F)(F)F.CN(C)C(=[N+](C)C)ON1C(=O)C2C3CC(C2C1=O)C=C3
• WGK Germany: 3
• PubChem CID: 14309593
• Molecular Weight: 365.13
• Reaxy-Rn: 4638320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Pyrrolidine-2-ones Dicarboximides Lactams Propargyl-type 1,3-dipolar organic compounds Organic metalloid salts Carboximidic acids and derivatives Carboximidamides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isoindolone - Pyrrolidone - 2-pyrrolidone - Dicarboximide - Pyrrolidine - Lactam - Carboximidic acid derivative - Azacycle - Organic metalloid salt - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic oxygen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic cation - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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: Slightly soluble in water; Soluble in Dimethylformamide
• Sensitivity: Moisture and Light Sensitive
• Melt Point(°C): 216-219°C
• Molecular Weight: 365.130 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 365.153 Da
• Monoisotopic Mass: 365.153 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 510.000
• 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: 2

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