Methyl Benzimidate Hydrochloride - ≥98% , CAS No.5873-90-5

CAS: 5873-90-5 Cat. No.: M158319 Molecular Weight: 171.62 EC Number: 227-537-5

GRADE & PURITY ≥98%

Synonyms

GEO-01769 | DTXSID30974260 | MFCD00012575 | Methyl Benzenecarboximidoate hydrochloride | HDJNHVNQRJMWSH-UHFFFAOYSA-N | FT-0635888 | Benzenecarboximidic acid, methyl ester, hydrochloride | SCHEMBL647895 | A832000 | METHYLBENZIMIDATEHYDROCHLORIDE | EINECS 2

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Product Application:

Methyl benzimidate hydrochloride was used:

in the synthesis of chiral phenyldihydroimidazole derivative

as imidating reagent to modify Lys residues of cyclic Lys-Gly-Asp peptide to afford acetimidate analogs

in the synthesis of N-benzimidoyl-(1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine)  

Specifications

Synonyms

GEO-01769 | DTXSID30974260 | MFCD00012575 | Methyl Benzenecarboximidoate hydrochloride | HDJNHVNQRJMWSH-UHFFFAOYSA-N | FT-0635888 | Benzenecarboximidic acid, methyl ester, hydrochloride | SCHEMBL647895 | A832000 | METHYLBENZIMIDATEHYDROCHLORIDE | EINECS 2

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504763963
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763963
• Canonical Smiles: COC(=N)C1=CC=CC=C1.Cl
• IUPAC Name: methyl benzenecarboximidate;hydrochloride
• InChIKey: HDJNHVNQRJMWSH-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO.ClH/c1-10-8(9)7-5-3-2-4-6-7;/h2-6,9H,1H3;1H
• Isomeric SMILES: COC(=N)C1=CC=CC=C1.Cl
• WGK Germany: 3
• Alternate CAS: 7471-86-5
• Molecular Weight: 171.62
• Reaxy-Rn: 3691198
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3691198&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: Carboximidic acids and derivatives Organooxygen compounds Organonitrogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Carboximidic acid derivative - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - 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

• Sensitivity: Moisture Sensitive,Heat Sensitive
• Melt Point(°C): 107 °C(dec.)
• Molecular Weight: 171.620 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 171.045 Da
• Monoisotopic Mass: 171.045 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 116.000
• 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

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