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

CAS: 5231-89-0 Cat. No.: D303885 Molecular Weight: 112.09 EC Number: 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

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,

Specifications & Purity

≥98%

Storage

Store at 2-8°C, 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: 488193847
• Canonical Smiles: 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
• Isomeric SMILES: C1(=C(C(=O)C1=O)N)N
• Molecular Weight: 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
    • Class Vinylogous amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Boil Point(°C): 213.8±50.0℃ at 760 mmHg
• Molecular Weight: 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