1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyrrolidine - ≥95% , CAS No.852227-90-8

CAS: 852227-90-8 Cat. No.: T590347 Molecular Weight: 273.2 EC Number: 640-330-8 PubChem CID: 18525715

GRADE & PURITY ≥95%

Synonyms

4-(1-Pyrrolidinyl)benzeneboronic acid pinacol ester | J-504106 | (4-(PYRROLIDIN-1-YL)PHENYL)BORONIC ACID PINACOL ESTER | 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine | FT-0686874 | 1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]p

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4-(1-Pyrrolidinyl)benzeneboronic acid pinacol ester | J-504106 | (4-(PYRROLIDIN-1-YL)PHENYL)BORONIC ACID PINACOL ESTER | 1-[4-(tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]pyrrolidine | FT-0686874 | 1-[4-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]p

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N3CCCC3
• IUPAC Name: 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
• InChIKey: DWJNNJSONWFVBT-UHFFFAOYSA-N
• INCHI: 1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)13-7-9-14(10-8-13)18-11-5-6-12-18/h7-10H,5-6,11-12H2,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N3CCCC3
• PubChem CID: 18525715
• Molecular Weight: 273.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Pyrroles Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Boronic acid ester - 1,3,2-dioxaborolane - Pyrrole - Tertiary amine - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 273.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 273.19 Da
• Monoisotopic Mass: 273.19 Da
• Topological Polar Surface Area: 21.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 328.000
• 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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