4-Benzylpyridine - ≥98% , CAS No.2116-65-6

CAS: 2116-65-6 Cat. No.: B152132 Fórmula: C₁₂H₁₁N Peso molecular: 169.23 Beilstein Registry Number: 115831 Número EC: 218-319-0

GRADE & PURITY ≥98%

Synonyms

A815178 | Pyridine, 4-benzyl- | 4-(phenylmethyl)pyridine | EINECS 218-319-0 | phenyl-(4-pyridinyl)methane | UNII-1P29GQM0OH | 4-benzyl pyridine | EN300-20244 | 4-BENZYLPYRIDINE | 4-Benzyl-pyridine | Z104477464 | BDBM50123254 | AKOS000119387 | MFCD00006443

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Descripción general

Applications

4-Benzylpyridine is a benzylpyridine with antifungal properties. 4-Benzylpyridine has been used as a reactant in the synthesis of bis(alkylpyridinium)alkanes as antifungal agents.

Specifications

Sinónimos

A815178 | Pyridine, 4-benzyl- | 4-(phenylmethyl)pyridine | EINECS 218-319-0 | phenyl-(4-pyridinyl)methane | UNII-1P29GQM0OH | 4-benzyl pyridine | EN300-20244 | 4-BENZYLPYRIDINE | 4-Benzyl-pyridine | Z104477464 | BDBM50123254 | AKOS000119387 | MFCD00006443

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged

Enviado en

FedEx DG Service

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488182248

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182248

Sonrisas canónicas

C1=CC=C(C=C1)CC2=CC=NC=C2

IUPAC Name

4-benzylpyridine

InChIKey

DBOLXXRVIFGDTI-UHFFFAOYSA-N

INCHI

1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2

Isómeros SMILES

C1=CC=C(C=C1)CC2=CC=NC=C2

WGK Alemania

3

RTECS

US2625000

Peso molecular

169.23

Beilstein

115831

Reaxy-Rn

115831

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=115831&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• External Descriptors: a small molecule

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

Objetivos asociados (humanos)

SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

Discover Target: SLC6A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC6A4 Tclin Serotonin transporter (12625 Activities)

Discover Target: SLC6A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC6A3 Tclin Dopamine transporter (10535 Activities)

Discover Target: SLC6A3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in ethanol, ethyl ether. Insoluble in water.
• Sensibilidad: Air sensitive
• Índice de refracción: 1.5800 - 1.5830
• Punto de inflamación (°F): 239 °F
• Punto de inflamación (°C): 115 °C
• Punto de ebullición (°C): 287 °C
• Punto de fusión (°C): 11 °C
• Peso molecular: 169.220 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 169.089 Da
• Monoisotopic Mass: 169.089 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 132.000
• 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