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

CAS: 863868-51-3 Cat. No.: C187233 Molecular Weight: 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

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

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(N(C(=C2)C#N)C)C
• Molecular Weight: 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
    • Class Pyrroles
      • Subclass Substituted pyrroles
        • Level5 N-substituted pyrroles
          • Level6 N-methylpyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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

XLogP3