N-Benzylhydroxylamine hydrochloride - ≥97% , CAS No.29601-98-7

CAS: 29601-98-7 Cat. No.: I137166 Molecular Weight: 159.61 Beilstein Registry Number: 507948 EC Number: 629-276-6

GRADE & PURITY ≥97%

Synonyms

N-Benzylhydroxylamine hydrochloride, 95% | BCP07876 | Benzenemethanamine, N-hydroxy-, hydrochloride (1:1) | SB36439 | AM20120645 | Safranine TN | N-benzylhydroxylamine;hydron;chloride | N-Benzylhydroxylamine HCl | YSNXOQGDHGUKCZ-UHFFFAOYSA-N | MFCD0004337

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

It was a formation of nitrones from carbonyl compounds and [2+3]-cycloaddition with olefins to isoxazolidines, which are versatile intermediates.(1),(2),(3),(4) Pd-catalyzed hydroxylamination of allylic esters.
It may be used in the preparation of a precursor to hitherto unknown aminocyclopentitol derivative, hydroxy functionalised 4-exo-ethoxycarbonyl-3-oxa-2-azabicyclo[3.3.0]octane system.

Specifications

Synonyms

N-Benzylhydroxylamine hydrochloride, 95% | BCP07876 | Benzenemethanamine, N-hydroxy-, hydrochloride (1:1) | SB36439 | AM20120645 | Safranine TN | N-benzylhydroxylamine;hydron;chloride | N-Benzylhydroxylamine HCl | YSNXOQGDHGUKCZ-UHFFFAOYSA-N | MFCD0004337

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

N-Benzylhydroxylamine is a potential pharmacological agent in the prevention and progression of acrolein-induced damage to the retinal pigment epithelium3.

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504766304
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766304
• Canonical Smiles: C1=CC=C(C=C1)CNO.Cl
• IUPAC Name: N-benzylhydroxylamine;hydrochloride
• InChIKey: YSNXOQGDHGUKCZ-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO.ClH/c9-8-6-7-4-2-1-3-5-7;/h1-5,8-9H,6H2;1H
• Isomeric SMILES: C1=CC=C(C=C1)CNO.Cl
• WGK Germany: 3
• Alternate CAS: 622-30-0
• Molecular Weight: 159.61
• Beilstein: 507948
• Reaxy-Rn: 3563170
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3563170&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: N-organohydroxylamines Organic oxygen compounds Organic chloride salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - N-organohydroxylamine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Chemical and Physical Properties

• Solubility: Partly Soluble in water.
• Sensitivity: Hygroscopic
• Melt Point(°C): 106 °C
• Molecular Weight: 159.610 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 159.045 Da
• Monoisotopic Mass: 159.045 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 69.300
• 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: 2

XLogP3