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

CAS: 171082-32-9 Cat. No.: C573270 Molecular Weight: 199.21 EC Number: 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

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

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196489
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196489
• Canonical Smiles: 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
• Isomeric SMILES: CC1=C(C(=C(C#N)C#N)OC1(C)C)C#N
• Molecular Weight: 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
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Associated Targets(Human)

HT-29 (80576 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Sensitive to air
• Melt Point(°C): 203 °C
• Molecular Weight: 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