2-[3-Cyano-4,5,5-trimethylfuran-2(5H)-ylidene]malononitrile - ≥98% , CAS No.171082-32-9

CAS: 171082-32-9 Cat. No.: C573270 Peso molecular: 199.21 Número EC: 888-086-3

GRADE & PURITY ≥98%

Synonyms

BDBM50357195 | FT-0700831 | 2-(3-cyano-4,5,5-trimethyl-2(5H)-furanylidene)propanedinitrile | FLMBQNOAWLPZPJ-UHFFFAOYSA-N | FT-0700830 | Propanedinitrile, (3-cyano-4,5,5-trimethyl-2(5H)-furanylidene)- | SCHEMBL404983 | 2-(3-cyano-4,5,5-trimethyl-2,5-dihydr

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

BDBM50357195 | FT-0700831 | 2-(3-cyano-4, 5, 5-trimethyl-2(5H)-furanylidene)propanedinitrile | FLMBQNOAWLPZPJ-UHFFFAOYSA-N | FT-0700830 | Propanedinitrile, (3-cyano-4, 5, 5-trimethyl-2(5H)-furanylidene)- | SCHEMBL404983 | 2-(3-cyano-4, 5, 5-trimethyl-2, 5-dihydr

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488196489
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196489
• Sonrisas canónicas: CC1=C(C(=C(C#N)C#N)OC1(C)C)C#N
• IUPAC Name: 2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile
• InChIKey: FLMBQNOAWLPZPJ-UHFFFAOYSA-N
• INCHI: 1S/C11H9N3O/c1-7-9(6-14)10(8(4-12)5-13)15-11(7,2)3/h1-3H3
• Isómeros SMILES: CC1=C(C(=C(C#N)C#N)OC1(C)C)C#N
• Peso molecular: 199.21
• Reaxy-Rn: 7373053
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7373053&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Monocyclic monoterpenoids
• Alternative Parents: Dihydrofurans Oxacyclic compounds Nitriles Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Monocyclic monoterpenoid - Dihydrofuran - Oxacycle - Organoheterocyclic compound - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
• 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

Objetivos asociados (humanos)

HT-29 (80576 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Sensitive to air
• Punto de fusión (°C): 203 °C
• Peso molecular: 199.210 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 199.075 Da
• Monoisotopic Mass: 199.075 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 504.000
• 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