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

CAS: 132055-99-3 Cat. No.: N337362 Molecular Weight: 272.19 EC Number: 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

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

Specifications & Purity

≥98%

Storage

Store at 2-8°C

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: 504756975
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756975
• Canonical Smiles: 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
• Isomeric SMILES: C[C@H](C(=O)N)NC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Refractive Index: n20D~1.64 (Predicted)
• Specific Rotation[α]: α20/D -44°±2°, c = 1 in DMF
• Molecular Weight: 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