3-(1-Pyrrolidinyl)phenylboronic acid(contains varying amounts of Anhydride) - ≥97% , CAS No.659731-18-7

CAS: 659731-18-7 Cat. No.: P334517 Peso molecular: 191.04 PubChem CID: 4192669

GRADE & PURITY ≥97%

Synonyms

3-(PYRROLIDIN-1-YL)PHENYLBORONIC ACID | 3-(Pyrrolidino)phenylboronic acid | Boronic acid, [3-(1-pyrrolidinyl)phenyl]- | EN300-316294 | (3-(1-pyrrolidinyl)phenyl)boronic acid | OADUVPSZJLNMCG-UHFFFAOYSA-N | (3-Pyrrolidin-1-ylphenyl)boronicacid | 3-pyrrolid

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

3-(PYRROLIDIN-1-YL)PHENYLBORONIC ACID | 3-(Pyrrolidino)phenylboronic acid | Boronic acid, [3-(1-pyrrolidinyl)phenyl]- | EN300-316294 | (3-(1-pyrrolidinyl)phenyl)boronic acid | OADUVPSZJLNMCG-UHFFFAOYSA-N | (3-Pyrrolidin-1-ylphenyl)boronicacid | 3-pyrrolid

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC(=CC=C1)N2CCCC2)(O)O
• IUPAC Name: (3-pyrrolidin-1-ylphenyl)boronic acid
• InChIKey: OADUVPSZJLNMCG-UHFFFAOYSA-N
• INCHI: 1S/C10H14BNO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h3-5,8,13-14H,1-2,6-7H2
• Isómeros SMILES: B(C1=CC(=CC=C1)N2CCCC2)(O)O
• PubChem CID: 4192669
• Peso molecular: 191.04

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Pyrroles Boronic acids Organic metalloid salts Azacyclic compounds Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Pyrrole - Tertiary amine - Boronic acid - Boronic acid derivative - Organic metalloid salt - Azacycle - Amine - Organic nitrogen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Índice de refracción: n20D1.58 (Predicted)
• Punto de ebullición (°C): ~403.2° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 144.10° C (Predicted)
• Peso molecular: 191.040 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 191.112 Da
• Monoisotopic Mass: 191.112 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 183.000
• 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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