Nα-[2,4-Dinitro-5-fluorophenyl]-D-alanine amide - ≥98% , CAS No.132055-99-3

CAS: 132055-99-3 Cat. No.: N337362 Peso molecular: 272.19 Número EC: 161-079-6

GRADE & PURITY ≥98%

Synonyms

(R)-2-((5-Fluoro-2,4-dinitrophenyl)amino)propanamide | [2,4-Dinitro-5-fluorophenyl]-D-alanine amide | (2R)-2-(5-fluoro-2,4-dinitroanilino)propanamide

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

(R)-2-((5-Fluoro-2, 4-dinitrophenyl)amino)propanamide | [2, 4-Dinitro-5-fluorophenyl]-D-alanine amide | (2R)-2-(5-fluoro-2, 4-dinitroanilino)propanamide

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504756975
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756975
• Sonrisas canónicas: CC(C(=O)N)NC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F
• IUPAC Name: (2R)-2-(5-fluoro-2,4-dinitroanilino)propanamide
• InChIKey: NEPLBHLFDJOJGP-SCSAIBSYSA-N
• INCHI: 1S/C9H9FN4O5/c1-4(9(11)15)12-6-2-5(10)7(13(16)17)3-8(6)14(18)19/h2-4,12H,1H3,(H2,11,15)/t4-/m1/s1
• Isómeros SMILES: C[C@H](C(=O)N)NC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F
• Peso molecular: 272.19
• Reaxy-Rn: 20154596
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20154596&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Nitrobenzenes Phenylalkylamines Nitroaromatic compounds Secondary alkylarylamines Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboximidic acids Organopnictogen compounds Organooxygen compounds Organofluorides Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Nitrobenzene - Nitroaromatic compound - Phenylalkylamine - Secondary aliphatic/aromatic amine - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.
• 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

• Índice de refracción: n20D~1.64 (Predicted)
• Rotación específica [α]: α20/D -44°±2°, c = 1 in DMF
• Peso molecular: 272.190 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 272.056 Da
• Monoisotopic Mass: 272.056 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 382.000
• 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