5-Cyano-1,2-dimethylpyrrole-3-boronic acid, pinacol ester - ≥95% , CAS No.863868-51-3

CAS: 863868-51-3 Cat. No.: C187233 Peso molecular: 246.1

GRADE & PURITY ≥95%

Synonyms

SCHEMBL13868356 | 1,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carbonitrile | DTXSID20682261 | 5-Cyano-1,2-dimethylpyrrole-3-boronic acid,pinacol ester | MFCD13195764 | AT16492 | BS-23388 | 5-cyano-1,2-dimethylpyrrole-3-boroni

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

SCHEMBL13868356 | 1, 5-Dimethyl-4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-1H-pyrrole-2-carbonitrile | DTXSID20682261 | 5-Cyano-1, 2-dimethylpyrrole-3-boronic acid, pinacol ester | MFCD13195764 | AT16492 | BS-23388 | 5-cyano-1, 2-dimethylpyrrole-3-boroni

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=C(N(C(=C2)C#N)C)C
• IUPAC Name: 1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-2-carbonitrile
• InChIKey: XSFSSCXBYWRZLI-UHFFFAOYSA-N
• INCHI: 1S/C13H19BN2O2/c1-9-11(7-10(8-15)16(9)6)14-17-12(2,3)13(4,5)18-14/h7H,1-6H3
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(N(C(=C2)C#N)C)C
• Peso molecular: 246.1
• Reaxy-Rn: 10162580
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10162580&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrroles
      • Subclass Substituted pyrroles
        • Level5 N-substituted pyrroles
          • Level6 N-methylpyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: N-substituted pyrroles
• Direct Parent: N-methylpyrroles
• Alternative Parents: Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-methylpyrrole - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Nitrile - Carbonitrile - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Cyanide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-methylpyrroles. These are organic heterocyclic compounds containing a N-methylated pyrrole.
• 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

• Peso molecular: 246.120 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 246.154 Da
• Monoisotopic Mass: 246.154 Da
• Topological Polar Surface Area: 47.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 372.000
• 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

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