(2,6-Dimethyl-4H-pyran-4-ylidene)malononitrile - ≥98% , CAS No.28286-88-6

CAS: 28286-88-6 Cat. No.: D117929 Peso molecular: 172.18 Número EC: 680-018-9

GRADE & PURITY ≥98%

Synonyms

BS-43989 | KAEMPFEROL 3-.BETA.-D-GLUCOPYRANOSIDE | VU0612266-1 | (2,6-Dimethyl-4H-pyran-4-ylidene)malononitrile | 4-dicyanomethylene-2,6-dimethyl-4H-pyran | (2,6-dimethyl-4H-pyran-4-ylidene)malononitril | F3358-0430 | STK506912 | 4-(dicyanomethylene)-2,6-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BS-43989 | KAEMPFEROL 3-.BETA.-D-GLUCOPYRANOSIDE | VU0612266-1 | (2, 6-Dimethyl-4H-pyran-4-ylidene)malononitrile | 4-dicyanomethylene-2, 6-dimethyl-4H-pyran | (2, 6-dimethyl-4H-pyran-4-ylidene)malononitril | F3358-0430 | STK506912 | 4-(dicyanomethylene)-2, 6-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488187620
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187620
• Sonrisas canónicas: CC1=CC(=C(C#N)C#N)C=C(O1)C
• IUPAC Name: 2-(2,6-dimethylpyran-4-ylidene)propanedinitrile
• InChIKey: XYBUCJYJVULPHW-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O/c1-7-3-9(4-8(2)13-7)10(5-11)6-12/h3-4H,1-2H3
• Isómeros SMILES: CC1=CC(=C(C#N)C#N)C=C(O1)C
• Peso molecular: 172.18
• Reaxy-Rn: 127823
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=127823&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrans
• Alternative Parents: Oxacyclic compounds Nitriles Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyran - Oxacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrans. These are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds.
• 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 fusión (°C): 193°C
• Peso molecular: 172.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 172.064 Da
• Monoisotopic Mass: 172.064 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 382.000
• 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

Referencias

1. Zhaoyan Tian, Li Mi, Yafeng Wu, Fengying Shao, Mingqiang Zou, Zhenxian Zhou, Songqin Liu.  (2019)  Visual Electrofluorochromic Detection of Cancer Cell Surface Glycoprotein on a Closed Bipolar Electrode Chip.  ANALYTICAL CHEMISTRY,      [PMID:31135138] [10.1021/acs.analchem.9b01760]