3,4-diaminocyclobut-3-ene-1,2-dione - ≥98% , CAS No.5231-89-0

CAS: 5231-89-0 Cat. No.: D303885 Peso molecular: 112.09 Número EC: 848-257-5

GRADE & PURITY ≥98%

Synonyms

3Q8TZB9ESJ | AKOS006221883 | di-aminocyclobutenedione | SCHEMBL1207344 | 3-Cyclobutene-1,2-dione, 3,4-diamino- | Z1203579005 | AM20100288 | Squaramide | MFCD00205212 | FT-0653939 | Cyclobutenedione, diamino- | DTXSID40381784 | 3,4-diamino-3-cyclobutene-1,

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

3Q8TZB9ESJ | AKOS006221883 | di-aminocyclobutenedione | SCHEMBL1207344 | 3-Cyclobutene-1, 2-dione, 3, 4-diamino- | Z1203579005 | AM20100288 | Squaramide | MFCD00205212 | FT-0653939 | Cyclobutenedione, diamino- | DTXSID40381784 | 3, 4-diamino-3-cyclobutene-1,

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488193847
• Sonrisas canónicas: C1(=C(C(=O)C1=O)N)N
• IUPAC Name: 3,4-diaminocyclobut-3-ene-1,2-dione
• InChIKey: WUACDRFRFTWMHE-UHFFFAOYSA-N
• INCHI: 1S/C4H4N2O2/c5-1-2(6)4(8)3(1)7/h5-6H2
• Isómeros SMILES: C1(=C(C(=O)C1=O)N)N
• Peso molecular: 112.09
• Reaxy-Rn: 2935396
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2935396&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Vinylogous amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Vinylogous amides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinylogous amides
• Alternative Parents: Cyclic ketones Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Vinylogous amide - Cyclic ketone - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as vinylogous amides. These are organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) 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

Propiedades químicas y físicas

• Punto de ebullición (°C): 213.8±50.0℃ at 760 mmHg
• Peso molecular: 112.090 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 112.027 Da
• Monoisotopic Mass: 112.027 Da
• Topological Polar Surface Area: 86.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 182.000
• 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