N-(2,4-Dinitrophenyl)-L-alanine Methyl Ester - ≥98%(HPLC) , CAS No.10420-63-0

CAS: 10420-63-0 Cat. No.: N159050 Peso molecular: 269.21 Número EC: 621-605-1

GRADE & PURITY ≥98%(HPLC)

Synonyms

Dnp-Ala-OMe | Methyl N-(2,4-dinitrophenyl)-L-alaninate | DTXSID40595349 | N-(2,4-Dinitrophenyl)-L-alanine methyl ester | SCHEMBL1596478 | N-(2,4-Dinitrophenyl)-L-alanine methyl ester, 97% | N-Dnp-L-alanine Methyl Ester | methyl (2S)-2-(2,4-dinitroanilino)

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Dnp-Ala-OMe | Methyl N-(2, 4-dinitrophenyl)-L-alaninate | DTXSID40595349 | N-(2, 4-Dinitrophenyl)-L-alanine methyl ester | SCHEMBL1596478 | N-(2, 4-Dinitrophenyl)-L-alanine methyl ester, 97% | N-Dnp-L-alanine Methyl Ester | methyl (2S)-2-(2, 4-dinitroanilino)

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CC(C(=O)OC)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: methyl (2S)-2-(2,4-dinitroanilino)propanoate
• InChIKey: RXDDNUKGTCKLDT-LURJTMIESA-N
• INCHI: 1S/C10H11N3O6/c1-6(10(14)19-2)11-8-4-3-7(12(15)16)5-9(8)13(17)18/h3-6,11H,1-2H3/t6-/m0/s1
• Isómeros SMILES: C[C@@H](C(=O)OC)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
• Peso molecular: 269.21
• Reaxy-Rn: 2772615
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2772615&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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: Dinitroanilines Alanine and derivatives Nitrobenzenes Phenylalkylamines Nitroaromatic compounds Secondary alkylarylamines Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organic salts Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Dinitroaniline - Alanine or derivatives - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Secondary amine - Organic oxoazanium - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Organic salt - Carbonyl group - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 82 °C
• Peso molecular: 269.210 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 269.065 Da
• Monoisotopic Mass: 269.065 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 363.000
• 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: 1