O-[(Ethoxycarbonyl)cyanomethylenamino]-N,N,N',N'-tetramethyluronium hexafluorophosphate - ≥98% , CAS No.333717-40-1

CAS: 333717-40-1 Cat. No.: O293018 Molecular Weight: 386.23 EC Number: 693-453-4 PubChem CID: 57348955

GRADE & PURITY ≥98%

Synonyms

HOTU|333717-40-1|[[(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium;hexafluorophosphate|MFCD01862832|SCHEMBL19681415|DTXSID90721752|6-Cyano-N,N,2-trimethyl-7-oxo-4,8-dioxa-2,5-diazadec-5-en-3-aminium hexafluorophosph

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

HOTU | 333717-40-1 | [[(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium;hexafluorophosphate | MFCD01862832 | SCHEMBL19681415 | DTXSID90721752 | 6-Cyano-N, N, 2-trimethyl-7-oxo-4, 8-dioxa-2, 5-diazadec-5-en-3-aminium hexafluorophosph

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

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: 504771570
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771570
• Canonical Smiles: CCOC(=O)C(=NOC(=[N+](C)C)N(C)C)C#N.F[P-](F)(F)(F)(F)F
• IUPAC Name: [[(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium;hexafluorophosphate
• InChIKey: RKTBAMPZUATMIO-UHFFFAOYSA-N
• INCHI: 1S/C10H17N4O3.F6P/c1-6-16-9(15)8(7-11)12-17-10(13(2)3)14(4)5;1-7(2,3,4,5)6/h6H2,1-5H3;/q+1;-1
• Isomeric SMILES: CCOC(=O)C(=NOC(=[N+](C)C)N(C)C)C#N.F[P-](F)(F)(F)(F)F
• WGK Germany: 3
• PubChem CID: 57348955
• Molecular Weight: 386.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Tertiary amines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Nitriles Monocarboxylic acids and derivatives Carboximidic acids and derivatives Carboximidamides Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Carboximidic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Nitrile - Carboximidamide - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Amine - Organic oxide - Carbonyl group - Cyanide - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• 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

• Sensitivity: light sensitive;Moisture sensitive;heat sensitive
• Melt Point(°C): 128-131 °C
• Molecular Weight: 386.230 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 386.094 Da
• Monoisotopic Mass: 386.094 Da
• Topological Polar Surface Area: 77.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 435.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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