4-(4-Nitrobenzyl)pyridine - ≥98% , CAS No.1083-48-3

CAS: 1083-48-3 Cat. No.: N106588 Molecular Weight: 214.22 Beilstein Registry Number: 170877 EC Number: 214-108-2

GRADE & PURITY ≥98%

Synonyms

NBP | 4-(4-Nitrobenzyl)pyridine, 98% | NCGC00245125-01 | Oprea1_403743 | SR-01000596951 | SR-01000596951-1 | 1-(p-Nitrobenzyl)pyridine | Pyridine, 4-[(4-nitrophenyl)methyl]- | J-610027 | CCG-7579 | EN300-20019 | 4-[(4-nitrophenyl)methyl]pyridine | NSC8359

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Used for the detection of epoxides and methylating reagents, and for the spectrophotometric determination of phosphorus-containing pesticides. Also used for the determination of alkylating agents.
A chemical used for the detection of epoxides and methylating reagents.

Specifications

Synonyms

NBP | 4-(4-Nitrobenzyl)pyridine, 98% | NCGC00245125-01 | Oprea1_403743 | SR-01000596951 | SR-01000596951-1 | 1-(p-Nitrobenzyl)pyridine | Pyridine, 4-[(4-nitrophenyl)methyl]- | J-610027 | CCG-7579 | EN300-20019 | 4-[(4-nitrophenyl)methyl]pyridine | NSC8359

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504752528
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752528
• Canonical Smiles: C1=CC(=CC=C1CC2=CC=NC=C2)[N+](=O)[O-]
• IUPAC Name: 4-[(4-nitrophenyl)methyl]pyridine
• InChIKey: MNHKUCBXXMFQDM-UHFFFAOYSA-N
• INCHI: 1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2
• Isomeric SMILES: C1=CC(=CC=C1CC2=CC=NC=C2)[N+](=O)[O-]
• WGK Germany: 3
• RTECS: UT6360000
• Molecular Weight: 214.22
• Beilstein: 170877
• Reaxy-Rn: 170877
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=170877&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Pyridines and derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Pyridine - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

Associated Targets(Human)

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

Discover Target: MBNL1

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

Associated Targets(non-human)

Saccharomyces cerevisiae (19171 Activities)

Explore this target

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

pfk 6-phospho-1-fructokinase (7870 Activities)

Discover Target: pfk

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Melt Point(°C): 70-72°C
• Molecular Weight: 214.220 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 214.074 Da
• Monoisotopic Mass: 214.074 Da
• Topological Polar Surface Area: 58.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 226.000
• 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