Ethyl acetimidate hydrochloride - ≥97% , CAS No.2208-07-3

CAS: 2208-07-3 Cat. No.: E132730 Molecular Weight: 123.58 Beilstein Registry Number: 3552401 EC Number: 218-631-7

GRADE & PURITY ≥97%

Synonyms

Ethanimidic acid, ethyl ester, hydrochloride | FT-0634128 | EN300-113204 | SCHEMBL387605 | AM90190 | 1-Ethoxyethylideneammonium chloride | Ethyl acetimidate hydrochloride | ethyl actimidate hydrochloride | ethyl ethanimidate hydrochloride | Ethanimidic ac

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Ethyl acetimidate hydrochloride is a useful research chemical in the preparation of amine containing nonracemic thioureas, (iminoethyl)lysine and analogs, amidinoarylpyrrolidinyloxyphenylpropanoates. It is also used in condesation reactions and to study the antibacterial activity of nitrogen-carbon-linked (azolylphenyl)oxazolidinones against Haemophilus influenzae and Moraxella catarrhalis.

Specifications

Synonyms

Ethanimidic acid, ethyl ester, hydrochloride | FT-0634128 | EN300-113204 | SCHEMBL387605 | AM90190 | 1-Ethoxyethylideneammonium chloride | Ethyl acetimidate hydrochloride | ethyl actimidate hydrochloride | ethyl ethanimidate hydrochloride | Ethanimidic ac

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=N)C.Cl
• IUPAC Name: ethyl ethanimidate;hydrochloride
• InChIKey: WGMHMVLZFAJNOT-UHFFFAOYSA-N
• INCHI: 1S/C4H9NO.ClH/c1-3-6-4(2)5;/h5H,3H2,1-2H3;1H
• Isomeric SMILES: CCOC(=N)C.Cl
• WGK Germany: 3
• Alternate CAS: 1000-84-6
• Molecular Weight: 123.58
• Beilstein: 3552401
• Reaxy-Rn: 3552401
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3552401&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboximidic acids and derivatives
      • Subclass Imidoesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboximidic acids and derivatives
• Subclass: Imidoesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidoesters
• Alternative Parents: Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Imido ester - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as imidoesters. These are organic ester derivatives of imidic acid. They have the general structure ROC(CR')=NR\", where R=organyl group, R'-R\"= H or organyl group.
• 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: Slightly soluble in DMSO
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 112-114 °C
• Molecular Weight: 123.580 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 123.045 Da
• Monoisotopic Mass: 123.045 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 51.500
• 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