Ethyl 2-(1-methylguanidino)acetate hydrochloride - ≥95% , CAS No.15366-32-2

CAS: 15366-32-2 Cat. No.: E191110 Molecular Weight: 195.65 EC Number: 604-920-9

GRADE & PURITY ≥95%

Synonyms

A883800 | Ethyl N-carbamimidoyl-N-methylglycinate--hydrogen chloride (1/1) | ethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride | C6H14ClN3O2 | DTXSID70648756 | Ethyl 2-(1-methylguanidino)acetate hydrochloride | FT-0687302 | AKOS015914294 | FT-0627

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A883800 | Ethyl N-carbamimidoyl-N-methylglycinate--hydrogen chloride (1/1) | ethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride | C6H14ClN3O2 | DTXSID70648756 | Ethyl 2-(1-methylguanidino)acetate hydrochloride | FT-0687302 | AKOS015914294 | FT-0627

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CN(C)C(=N)N.Cl
• IUPAC Name: ethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride
• InChIKey: SZZVKHCNEZPXOL-UHFFFAOYSA-N
• INCHI: 1S/C6H13N3O2.ClH/c1-3-11-5(10)4-9(2)6(7)8;/h3-4H2,1-2H3,(H3,7,8);1H
• Isomeric SMILES: CCOC(=O)CN(C)C(=N)N.Cl
• Alternate CAS: 15366-29-7
• Molecular Weight: 195.65
• Reaxy-Rn: 3705971
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3705971&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Guanidines Carboxylic acid esters Monocarboxylic acids and derivatives Carboximidamides Organic oxides Imines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Guanidine - Carboxylic acid ester - Carboximidamide - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Imine - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

• Molecular Weight: 195.650 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 195.077 Da
• Monoisotopic Mass: 195.077 Da
• Topological Polar Surface Area: 79.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 158.000
• 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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