Didestriazole anastrozole dimer impurity - ≥95% , CAS No.918312-71-7

CAS: 918312-71-7 Cat. No.: D349682 Peso molecular: 383.53 Número EC: 680-874-3

GRADE & PURITY ≥95%

Synonyms

2,2'-[(2-Cyanopropane-1,2-diyl)bis(5-methyl-3,1-phenylene)]bis(2-methylpropanenitrile) | DTXSID80581004 | 2,3-bis[3-(2-cyanopropan-2-yl)-5-methylphenyl]-2-methylpropanenitrile | Didestriazole Anastrozole Dimer Impurity | Di-Destriazole Anastrozole DiMer I

Storage

Room temperature

Shipped In

Normal

Descripción general

Product Application：

Anastrozole Dimer Impurity  derivative. Anastrozole Impurity A

Specifications

Sinónimos

2, 2'-[(2-Cyanopropane-1, 2-diyl)bis(5-methyl-3, 1-phenylene)]bis(2-methylpropanenitrile) | DTXSID80581004 | 2, 3-bis[3-(2-cyanopropan-2-yl)-5-methylphenyl]-2-methylpropanenitrile | Didestriazole Anastrozole Dimer Impurity | Di-Destriazole Anastrozole DiMer I

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504768002
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768002
• Sonrisas canónicas: CC1=CC(=CC(=C1)C(C)(C)C#N)CC(C)(C#N)C2=CC(=CC(=C2)C(C)(C)C#N)C
• IUPAC Name: 2,3-bis[3-(2-cyanopropan-2-yl)-5-methylphenyl]-2-methylpropanenitrile
• InChIKey: DSWIROKRYFYWHD-UHFFFAOYSA-N
• INCHI: 1S/C26H29N3/c1-18-8-20(12-21(9-18)24(3,4)15-27)14-26(7,17-29)23-11-19(2)10-22(13-23)25(5,6)16-28/h8-13H,14H2,1-7H3
• Isómeros SMILES: CC1=CC(=CC(=C1)C(C)(C)C#N)CC(C)(C#N)C2=CC(=CC(=C2)C(C)(C)C#N)C
• Peso molecular: 383.53
• Reaxy-Rn: 33543529
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33543529&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Phenylpropanes Toluenes Nitriles Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Phenylpropane - Toluene - Benzenoid - Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

• Solubilidad: Chloroform, Dichloromethane, Ethyl Acetate, Dimethyl Sulfoxide
• Peso molecular: 383.500 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 383.236 Da
• Monoisotopic Mass: 383.236 Da
• Topological Polar Surface Area: 71.400 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 736.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1