Diaminomaleonitrile - ≥96% , CAS No.1187-42-4

CAS: 1187-42-4 Cat. No.: D154866 Fórmula: C₄H₄N₄ Peso molecular: 108.1 Beilstein Registry Number: 878333 Número CE: 214-697-6

GRADE & PURITY ≥96%

Synonyms

Q21099121 | CCRIS 921 | (2Z)-diaminobut-2-enedinitrile | DTXCID004923 | SCHEMBL170 | UNII-E8C63N8TWR | CAS-1187-42-4 | D1335 | P19757 | 2,3-Diaminomaleonitrile | N-(2-Hydroxyethyl)-N-[3-(4-nitrophenyl)]propylamine | (2Z)-2,3-Diamino-2-butenedinitrile # |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Q21099121 | CCRIS 921 | (2Z)-diaminobut-2-enedinitrile | DTXCID004923 | SCHEMBL170 | UNII-E8C63N8TWR | CAS-1187-42-4 | D1335 | P19757 | 2,3-Diaminomaleonitrile | N-(2-Hydroxyethyl)-N-[3-(4-nitrophenyl)]propylamine | (2Z)-2,3-Diamino-2-butenedinitrile # |

Especificações e pureza

≥96%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥96%

Nomes e identificadores

Pubchem Sid

488192226

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192226

Sorrisos canónicos

C(#N)C(=C(C#N)N)N

IUPAC Name

(Z)-2,3-diaminobut-2-enedinitrile

InChIKey

DPZSNGJNFHWQDC-ARJAWSKDSA-N

INCHI

1S/C4H4N4/c5-1-3(7)4(8)2-6/h7-8H2/b4-3-

SMILES isoméricas

C(#N)/C(=C(\C#N)/N)/N

WGK Alemanha

3

Número UN

UN3439

Grupo de embalagem

III

Peso molecular

108.1

Beilstein

878333

Reaxy-Rn

8253801

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8253801&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Classe Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Enamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Enamine - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Amine - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• 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

Alvos associados (humanos)

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alvos associados (não humanos)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Very soluble in Dimethylformamide; Very slightly soluble in Benzene
• Sensibilidade: light sensitive
• Ponto de fusão (°C): 178-179°C
• Peso molecular: 108.100 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 108.044 Da
• Monoisotopic Mass: 108.044 Da
• Topological Polar Surface Area: 99.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 183.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1187-42-4, the molecular formula is C4H4N4, and the molecular weight is 108.1 g/mol. InChIKey DPZSNGJNFHWQDC-ARJAWSKDSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.