(4-(pyrrolidin-1-ylmethyl)phenyl)boronic acid - ≥95% , CAS No.1036991-20-4

CAS: 1036991-20-4 Cat. No.: P691145 Peso molecular: 205.06 PubChem CID: 23005344

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC=C(C=C1)CN2CCCC2)(O)O
• IUPAC Name: [4-(pyrrolidin-1-ylmethyl)phenyl]boronic acid
• InChIKey: VXHLRYOCYRFLMS-UHFFFAOYSA-N
• INCHI: 1S/C11H16BNO2/c14-12(15)11-5-3-10(4-6-11)9-13-7-1-2-8-13/h3-6,14-15H,1-2,7-9H2
• Isómeros SMILES: B(C1=CC=C(C=C1)CN2CCCC2)(O)O
• PubChem CID: 23005344
• Peso molecular: 205.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines N-alkylpyrrolidines Trialkylamines Boronic acids Organic metalloid salts Azacyclic compounds Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpyrrolidine - Pyrrolidine - Boronic acid derivative - Boronic acid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Organic metalloid salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organic metalloid moeity - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 205.060 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 205.127 Da
• Monoisotopic Mass: 205.127 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 187.000
• 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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