1-Methyl-1H-pyrrole-2-boronic acid, pinacol ester - ≥98.0% , CAS No.850567-47-4

CAS: 850567-47-4 Cat. No.: M331946 Molecular Weight: 207.08 EC Number: 691-631-6

GRADE & PURITY ≥98.0%

Synonyms

1-METHYLPYRROLE-2-BORONIC ACID PINACOL ESTER | 1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole | 1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole | 1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) pyrrole

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1-METHYLPYRROLE-2-BORONIC ACID PINACOL ESTER | 1-methyl-2-(tetramethyl-1, 3, 2-dioxaborolan-2-yl)-1H-pyrrole | 1-methyl-2-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-1H-pyrrole | 1-methyl-2-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl) pyrrole

Specifications & Purity

≥98.0%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98.0%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=CN2C
• IUPAC Name: 1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
• InChIKey: OEQQEXKRORJZPR-UHFFFAOYSA-N
• INCHI: 1S/C11H18BNO2/c1-10(2)11(3,4)15-12(14-10)9-7-6-8-13(9)5/h6-8H,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=CN2C
• Molecular Weight: 207.08
• Reaxy-Rn: 17566698
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=17566698&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 Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-methylpyrrole - Heteroaromatic compound - 1,3,2-dioxaborolane - Boronic acid ester - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - 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

• Melt Point(°C): 44-49° C
• Molecular Weight: 207.080 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 207.143 Da
• Monoisotopic Mass: 207.143 Da
• Topological Polar Surface Area: 23.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 239.000
• 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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