Methyl 4-(Aminomethyl)benzoate Hydrochloride - ≥98%(HPLC)(N) , CAS No.6232-11-7

CAS: 6232-11-7 Cat. No.: M158180 Molecular Weight: 201.65 EC Number: 806-281-3

GRADE & PURITY ≥98%(HPLC)(N)

Synonyms

4-Aminomethylbenzoic acid methyl ester, hydrochloride salt | SY014877 | Methyl 4-(aminomethyl)benzoate hydrochloride | Methyl 4-(aminomethyl)-benzoate hydrochloride | methyl 4-(aminomethyl)benzoate hydro-chloride | DS-1571 | 4-carbomethoxy-benzylammonium

Storage

Room temperature

Shipped In

Normal

Overview

Methyl 4-(aminomethyl)benzoate hydrochloride is an amino acid ester hydrochloride. Its synthesis by esterification reaction has been reported. It plays a role during the preparation of a novel hepatitis C virus (HCV) helicase inhibitor.
It is used in the preparation of methyl 4-((3-butyl-3-phenylureido)methyl)benzoate.

Specifications

Synonyms

4-Aminomethylbenzoic acid methyl ester, hydrochloride salt | SY014877 | Methyl 4-(aminomethyl)benzoate hydrochloride | Methyl 4-(aminomethyl)-benzoate hydrochloride | methyl 4-(aminomethyl)benzoate hydro-chloride | DS-1571 | 4-carbomethoxy-benzylammonium

Specifications & Purity

≥98%(HPLC)(N)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(N)

Names and Identifiers

• Pubchem Sid: 488192349
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192349
• Canonical Smiles: COC(=O)C1=CC=C(C=C1)CN.Cl
• IUPAC Name: methyl 4-(aminomethyl)benzoate;hydrochloride
• InChIKey: GIZCKBSSWNIUMZ-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO2.ClH/c1-12-9(11)8-4-2-7(6-10)3-5-8;/h2-5H,6,10H2,1H3;1H
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)CN.Cl
• Molecular Weight: 201.65
• Reaxy-Rn: 4009645
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4009645&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Phenylmethylamines Benzylamines Benzoyl derivatives Aralkylamines Methyl esters Amino acids and derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organooxygen compound - Organonitrogen compound - Primary amine - Primary aliphatic amine - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

• Melt Point(°C): 238°C(dec.)(lit.)
• Molecular Weight: 201.650 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 201.056 Da
• Monoisotopic Mass: 201.056 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 151.000
• 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: 2

XLogP3