S-Carboxyethylisothiuronium Chloride - Solid content ≥98% , CAS No.5425-78-5

CAS: 5425-78-5 Cat. No.: S303941 Molecular Weight: 170.62

GRADE & PURITY Solid content ≥98%

Synonyms

ATP | MFCD12028171 | Carbamimidoylsulfanyl-Acetic Acid HCl | NSC13889 | NSC-13889 | 2-(carbamimidoylsulfanyl)acetic acid hydrochloride | FT-0656320 | {[amino(imino)methyl]thio}acetic acid hydrochloride | {[Amino(imino)methyl]thio}acetic acidhydrochloride

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

2-​[(Aminoiminomethyl)​thio]​-​acetic acid is used in preparation of guanidinopropionic acid analogs as antidiabetic agents.

Specifications

Synonyms

ATP | MFCD12028171 | Carbamimidoylsulfanyl-Acetic Acid HCl | NSC13889 | NSC-13889 | 2-(carbamimidoylsulfanyl)acetic acid hydrochloride | FT-0656320 | {[amino(imino)methyl]thio}acetic acid hydrochloride | {[Amino(imino)methyl]thio}acetic acidhydrochloride

Specifications & Purity

Solid content ≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 488201106
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201106
• Canonical Smiles: C(C(=O)O)SC(=N)N.Cl
• IUPAC Name: 2-carbamimidoylsulfanylacetic acid;hydrochloride
• InChIKey: DZLYRGFLNXMMIT-UHFFFAOYSA-N
• INCHI: 1S/C3H6N2O2S.ClH/c4-3(5)8-1-2(6)7;/h1H2,(H3,4,5)(H,6,7);1H
• Isomeric SMILES: C(C(=O)O)SC(=N)N.Cl
• Molecular Weight: 170.62
• Reaxy-Rn: 3913211
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3913211&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Straight chain fatty acids
• Alternative Parents: Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Carboximidamides Organic zwitterions Organic oxides Organic chloride salts Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Straight chain fatty acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carboximidamide - Sulfenyl compound - Organic zwitterion - Carbonyl group - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic chloride salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 170.620 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 169.992 Da
• Monoisotopic Mass: 169.992 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 114.000
• 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