L-Cysteine ethyl ester hydrochloride - ≥98% , CAS No.868-59-7

CAS: 868-59-7 Cat. No.: C100827 Molecular Weight: 185.67 Beilstein Registry Number: 3562600 EC Number: 212-779-6

GRADE & PURITY ≥98%

Synonyms

DTXCID2026527 | ETHYL L-CYSTEINE HYDROCHLORIDE [JAN] | L-Cysteine, ethyl ester, hydrochloride (1:1) | L-CYSTEINE ETHYL ESTER HCl | L-Cysteine ethyl ester, HCl | Cysteine, ethyl ester, hydrochloride | Ethyl L-cysteine hydrochloride (JP17) | Daiace (TN) | H

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXCID2026527 | ETHYL L-CYSTEINE HYDROCHLORIDE [JAN] | L-Cysteine, ethyl ester, hydrochloride (1:1) | L-CYSTEINE ETHYL ESTER HCl | L-Cysteine ethyl ester, HCl | Cysteine, ethyl ester, hydrochloride | Ethyl L-cysteine hydrochloride (JP17) | Daiace (TN) | H

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 488192164
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192164
• Canonical Smiles: CCOC(=O)C(CS)N.Cl
• IUPAC Name: ethyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride
• InChIKey: JFKJWWJOCJHMGV-WCCKRBBISA-N
• INCHI: 1S/C5H11NO2S.ClH/c1-2-8-5(7)4(6)3-9;/h4,9H,2-3,6H2,1H3;1H/t4-;/m0./s1
• Isomeric SMILES: CCOC(=O)[C@H](CS)N.Cl
• WGK Germany: 2
• RTECS: HA1820000
• Molecular Weight: 185.67
• Beilstein: 3562600
• Reaxy-Rn: 4327606
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4327606&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: Cysteine and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Alkylthiols Organopnictogen compounds Organic zwitterions Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Cysteine or derivatives - Carboxylic acid ester - Alkylthiol - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organic zwitterion - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Primary aliphatic amine - Organopnictogen compound - Carbonyl group - Amine - Organic oxygen compound - 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive. &heat sensitive
• Specific Rotation[α]: -11.5 ° (C=8, 1mol/L HCl)
• Melt Point(°C): 123-125°C
• Molecular Weight: 185.670 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 185.028 Da
• Monoisotopic Mass: 185.028 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 97.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

References

1. Zhe Yu, Ying Zhang, Zi Jian Gao, Xiu Yan Ren, Guang Hui Gao.  (2016)  Enhancing mechanical strength of hydrogels via IPN structure.  JOURNAL OF APPLIED POLYMER SCIENCE,  134  (8):   [PMID:] [10.1002/app.44503]

2. Ruan Qiaohui, Cui Yanyu, Lin Zhuohan, Zhang Xue, Zhang Xin, Li Yan, Ma Xiang.  (2024)  Chiral magic-size clusters via direct aqueous synthesis with chiral ligands.  Science China-Materials,  67  (7): (2302-2310).  [PMID:] [10.1007/s40843-024-2928-y]