2-Acetamidoacrylic acid - ≥98% , CAS No.5429-56-1

CAS: 5429-56-1 Cat. No.: A113943 Molecular Weight: 129.11 Beilstein Registry Number: 1812032 EC Number: 226-583-3

GRADE & PURITY ≥98%

Synonyms

2-(Acetylamino)-2-propenoic acid | 2-Acetamidocrylic acid | SY026505 | 2,5-Pyrrolidinedione,1-(3,5-dichlorophenyl)- | 2-(Acetylamino)acrylic acid | Acetyldehydroalanine | MFCD00006316 | UFDFFEMHDKXMBG-UHFFFAOYSA- | 2-Acetamidoacrylic acid, 99% | DS-4968 |

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

2-(Acetylamino)-2-propenoic acid | 2-Acetamidocrylic acid | SY026505 | 2, 5-Pyrrolidinedione, 1-(3, 5-dichlorophenyl)- | 2-(Acetylamino)acrylic acid | Acetyldehydroalanine | MFCD00006316 | UFDFFEMHDKXMBG-UHFFFAOYSA- | 2-Acetamidoacrylic acid, 99% | DS-4968 |

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light

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: 488185736
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185736
• Canonical Smiles: CC(=O)NC(=C)C(=O)O
• IUPAC Name: 2-acetamidoprop-2-enoic acid
• InChIKey: UFDFFEMHDKXMBG-UHFFFAOYSA-N
• INCHI: 1S/C5H7NO3/c1-3(5(8)9)6-4(2)7/h1H2,2H3,(H,6,7)(H,8,9)
• Isomeric SMILES: CC(=O)NC(=C)C(=O)O
• WGK Germany: 3
• Molecular Weight: 129.11
• Beilstein: 1812032
• Reaxy-Rn: 1812032
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1812032&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 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids

• 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 - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl-alpha-amino acid - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
• 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: Soluble in dimethyl sulfoxide. Slightly soluble in water and methanol.
• Sensitivity: light sensitive，heat sensitive
• Melt Point(°C): 184-187°C
• Molecular Weight: 129.110 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 129.043 Da
• Monoisotopic Mass: 129.043 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 162.000
• 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: 1

References

1. Weiye Zhang, Siqing Ye, Yuhua Diao, Xiujun Deng, Weili Li, Hongxing He, Qian Liu, Guangzhi Hu.  (2024)  Magnetic multi-walled carbon nanotubes modified with surface-imprinted polymers for ultrasensitive electrochemical detection of trace-level nickel ions in groundwater.  Materials Today Chemistry,      [PMID:] [10.1016/j.mtchem.2023.101863]