4-Methoxybenzylamine - ≥98% , CAS No.2393-23-9

CAS: 2393-23-9 Cat. No.: M123767 Formula: C₈H₁₁NO Molecular Weight: 137.18 Beilstein Registry Number: 508206 EC Number: 219-247-2

GRADE & PURITY ≥98%

Synonyms

(4-Methoxyphenyl)methanamine # | (4-methoxyphenyl)methaneamine | D77999 | AMY18068 | 2-[4-(1H-pyrrol-1-yl)phenyl]acetic acid | 3-Methyl-2(3H)-benzoxazolone | AKOS000119610 | {[4-(methyloxy)phenyl]methyl}amine | 1-aminomethyl-4-methoxybenzene | p-methoxybe

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Product Application：

4-Methoxybenzylamine is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuff. It is also used fine chemical intemediate.

Specifications

Synonyms

(4-Methoxyphenyl)methanamine # | (4-methoxyphenyl)methaneamine | D77999 | AMY18068 | 2-[4-(1H-pyrrol-1-yl)phenyl]acetic acid | 3-Methyl-2(3H)-benzoxazolone | AKOS000119610 | {[4-(methyloxy)phenyl]methyl}amine | 1-aminomethyl-4-methoxybenzene | p-methoxybe

Specifications & Purity

≥98%

Storage

Argon charged,Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

508809677

Canonical Smiles

COC1=CC=C(C=C1)CN

IUPAC Name

(4-methoxyphenyl)methanamine

InChIKey

IDPURXSQCKYKIJ-UHFFFAOYSA-N

INCHI

1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3

Isomeric SMILES

COC1=CC=C(C=C1)CN

WGK Germany

3

Molecular Weight

137.18

Beilstein

508206

Reaxy-Rn

508206

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508206&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: Phenoxy compounds Methoxybenzenes Benzylamines Anisoles Aralkylamines Alkyl aryl ethers Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Methoxybenzene - Phenoxy compound - Aralkylamine - Alkyl aryl ether - Ether - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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: aromatic ether - primary amino compound - aralkylamino compound

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

Discover Target: PNMT

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

Associated Targets(non-human)

AOC3 Amine oxidase, copper containing (44 Activities)

Discover Target: AOC3

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: It is highly soluble in water.
• Sensitivity: Air & Moisture Sensitive
• Refractive Index: 1.5450 - 1.5490
• Specific Rotation[α]: 114°C(237°F)
• Boil Point(°C): 236°C
• Melt Point(°C): -10°C
• Molecular Weight: 137.180 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 137.084 Da
• Monoisotopic Mass: 137.084 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 87.300
• 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: 1