Stk387033 , CAS No.5440-50-6

CAS: 5440-50-6 Cat. No.: S1291958 Formula: C₁₆H₂₀ClNO₅ Peso molecolare: 341.78

Storage

Room temperature

Shipped In

Normal

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

• Sorrisi canonici: CCOC(=O)C(CC1=CC=CC=C1Cl)(C(=O)OCC)NC(=O)C
• IUPAC Name: diethyl 2-acetamido-2-[(2-chlorophenyl)methyl]propanedioate
• InChIKey: WJRRZECETOECSA-UHFFFAOYSA-N
• INCHI: 1S/C16H20ClNO5/c1-4-22-14(20)16(18-11(3)19,15(21)23-5-2)10-12-8-6-7-9-13(12)17/h6-9H,4-5,10H2,1-3H3,(H,18,19)
• Peso molecolare: 341.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe 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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Amphetamines and derivatives Fatty acid esters Chlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides Acetamides Secondary carboxylic acid amides Carboxylic acid esters Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Amphetamine or derivatives - Chlorobenzene - Fatty acid ester - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Dicarboxylic acid or derivatives - Acetamide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) 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

Proprietà chimiche e fisiche

• Peso molecolare: 341.780 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 341.103 Da
• Monoisotopic Mass: 341.103 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 422.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5440-50-6, the molecular formula is C16H20ClNO5, and the molecular weight is 341.78 g/mol. InChIKey WJRRZECETOECSA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.