3,5-Dimethoxybenzylamine - ≥98% , CAS No.34967-24-3

CAS: 34967-24-3 Cat. No.: D123487 Molecular Weight: 167.21 EC Number: 628-188-5

GRADE & PURITY ≥98%

Synonyms

3,5-Dimethoxybenzylamine | 3,5-dimethoxy-benzylamine | A822485 | STK503374 | J-019819 | (3,5-Dimethoxyphenyl)methanamine | 3,5-dimethoxy benzylamine | AM20061143 | AB02211 | FT-0639225 | InChI=1/C9H13NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,6,10H2,1-2H | 3

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Product Introduction

3,5-Dimethoxybenzylamine was prepared by LiAlH4-reduction of 3,5-dimethoxybenzaldoxime.

Application

3,5-Dimethoxybenzylamine was used in the preparation of trisammonium tris(hexafluoro phosphate) salt. It was also used in the synthesis of well defined, homogeneous [n]rotaxanes (n up to 11) by a template-directed thermodynamic clipping approach.

Specifications

Synonyms

3, 5-Dimethoxybenzylamine | 3, 5-dimethoxy-benzylamine | A822485 | STK503374 | J-019819 | (3, 5-Dimethoxyphenyl)methanamine | 3, 5-dimethoxy benzylamine | AM20061143 | AB02211 | FT-0639225 | InChI=1/C9H13NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H, 6, 10H2, 1-2H | 3

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504758661
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758661
• Canonical Smiles: COC1=CC(=CC(=C1)CN)OC
• IUPAC Name: (3,5-dimethoxyphenyl)methanamine
• InChIKey: YGZJTYCCONJJGZ-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,6,10H2,1-2H3
• Isomeric SMILES: COC1=CC(=CC(=C1)CN)OC
• WGK Germany: 3
• Molecular Weight: 167.21
• Reaxy-Rn: 1101700
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1101700&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenylmethylamines Phenoxy compounds Benzylamines Anisoles Aralkylamines Alkyl aryl ethers Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Ether - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Air Sensitive
• Refractive Index: 1.542
• Boil Point(°C): 96°C/0.1mmHg
• Melt Point(°C): 39°C
• Molecular Weight: 167.200 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 167.095 Da
• Monoisotopic Mass: 167.095 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 118.000
• 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