4-Aminobenzylamine - ≥98.0%(GC)(T) , CAS No.4403-71-8

CAS: 4403-71-8 Cat. No.: A151636 Molecular Weight: 122.17 Beilstein Registry Number: 13(4)268 EC Number: 610-164-0

GRADE & PURITY ≥98%(GC)(T)

Synonyms

4-amino benzylamine | DTXSID30330206 | alpha-Amino-p-toluidine | SCHEMBL76433 | SY023278 | 4-aminomethyl-aniline | 4ZY | A25056 | 4-Aminobenzylamine | 4-amino-benzylamine | STK663446 | PS-3520 | p-Aminobenzylamin | p-Aminobenzylamine;Benzenemethanamine, 4

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

It is an aromatic amine. Diazonium cations of 4-aminobenzylamine were generated in situ with sodium nitrite in aqueous HCl, which were used for the modification of glassy carbon electrode by aryl groups having an aliphatic amine group.
It may be used: ? in the electrochemical modification of single-walled carbon nanotubes (SWCNTs), via oxidative coupling ? in the preparation of a novel acridine-based amino acid ? in the synthesis of two novel fluorescent Photoinduced Electron Transfer (PET) anion sensors, based on the principle of ′fluorophore-spacer-(anion)receptor′ ? in anodic coupling of SWCNTs ? in the synthesis of polyacrylamide series containing salicylideneaniline moieties, by a double polymer analogous reaction with reactive precursor polymer poly(pentafluorophenylacrylate) (PPFPA)

Specifications

Synonyms

4-amino benzylamine | DTXSID30330206 | alpha-Amino-p-toluidine | SCHEMBL76433 | SY023278 | 4-aminomethyl-aniline | 4ZY | A25056 | 4-Aminobenzylamine | 4-amino-benzylamine | STK663446 | PS-3520 | p-Aminobenzylamin | p-Aminobenzylamine;Benzenemethanamine, 4

Specifications & Purity

≥98.0%(GC)(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)(T)

Names and Identifiers

• Pubchem Sid: 504758673
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758673
• Canonical Smiles: C1=CC(=CC=C1CN)N
• IUPAC Name: 4-(aminomethyl)aniline
• InChIKey: BFWYZZPDZZGSLJ-UHFFFAOYSA-N
• INCHI: 1S/C7H10N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5,8-9H2
• Isomeric SMILES: C1=CC(=CC=C1CN)N
• WGK Germany: 3
• Molecular Weight: 122.17
• Beilstein: 13(4)268
• Reaxy-Rn: 2802321
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2802321&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aniline and substituted anilines Aralkylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Phenylmethylamine - Benzylamine - Aralkylamine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: 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

Associated Targets(Human)

PRSS1 Tclin Trypsin I (2306 Activities)

Discover Target: PRSS1

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air & Light &Moisture Sensitive
• Refractive Index: 1.61
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 101 °C/0.05 mmHg
• Melt Point(°C): 37°C
• Molecular Weight: 122.170 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 122.084 Da
• Monoisotopic Mass: 122.084 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 75.000
• 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

References

1. Yuanming Wang, Zepeng Kang, Lingling Zhang, Zhiguang Zhu.  (2022)  Elucidating the Interactions between a [NiFe]-hydrogenase and Carbon Electrodes for Enhanced Bioelectrocatalysis.  ACS Catalysis,      [PMID:] [10.1021/acscatal.1c05306]

2. Jie Qian, Yawen Li, Yifan Shen, Xiangqing Zhao, Chong Wu, Hao Gu, Zhipeng Zhang, Yanfeng Chen, Bo Cai, Junmin Xia, Wei Shen, Kun Cao, Lihui Liu, Lijun Zhang, Gang Cheng, Shufen Chen, Guichuan Xing, Wei Huang.  (2024)  Dion–Jacobson-Phase 2D Sn-Based Perovskite Comprising a High Dipole Moment of π-Conjugated Short-Chain Organic Spacers for High-Performance Solar Cell Applications.  ACS Nano,      [PMID:38825792] [10.1021/acsnano.4c02076]