N-(2,4-Dinitrophenyl)-DL-threonine - ≥97% , CAS No.14401-07-1

CAS: 14401-07-1 Cat. No.: N159424 Molecular Weight: 285.21 EC Number: 679-690-6

GRADE & PURITY ≥97%

Synonyms

DTXSID10936366 | FT-0637074 | NSC96398 | NSC-96398 | N-Dnp-DL-threonine | 2-(2,4-dinitrophenylamino)-3-hydroxybutanoic acid | A810651 | 1-(2-(2-Hydroxy ethoxy)ethyl)piperazine | Dnp-DL-Thr-OH | L-Threonine,4-dinitrophenyl)- | HY-W142096 | 2-[(2,4-dinitrop

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID10936366 | FT-0637074 | NSC96398 | NSC-96398 | N-Dnp-DL-threonine | 2-(2, 4-dinitrophenylamino)-3-hydroxybutanoic acid | A810651 | 1-(2-(2-Hydroxy ethoxy)ethyl)piperazine | Dnp-DL-Thr-OH | L-Threonine, 4-dinitrophenyl)- | HY-W142096 | 2-[(2, 4-dinitrop

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C(C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])O
• IUPAC Name: 2-(2,4-dinitroanilino)-3-hydroxybutanoic acid
• InChIKey: PWOCOTZWYFGDMO-UHFFFAOYSA-N
• INCHI: 1S/C10H11N3O7/c1-5(14)9(10(15)16)11-7-3-2-6(12(17)18)4-8(7)13(19)20/h2-5,9,11,14H,1H3,(H,15,16)
• Isomeric SMILES: CC(C(C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])O
• Alternate CAS: 1655-65-8
• UN Number: 1325
• Packing Group: II
• Molecular Weight: 285.21
• Reaxy-Rn: 2821069
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2821069&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: Alpha amino acids Nitrobenzenes Nitroaromatic compounds Phenylalkylamines Secondary alkylarylamines Beta hydroxy acids and derivatives Secondary alcohols Amino acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Alpha-amino acid - Alpha-amino acid or derivatives - Nitrobenzene - Nitroaromatic compound - Phenylalkylamine - Beta-hydroxy acid - Secondary aliphatic/aromatic amine - Hydroxy acid - Amino acid or derivatives - Amino acid - Organic nitro compound - C-nitro compound - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Secondary amine - Hydrocarbon derivative - Organic nitrogen compound - Alcohol - Organic oxygen compound - Amine - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 154 °C
• Molecular Weight: 285.210 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 285.06 Da
• Monoisotopic Mass: 285.06 Da
• Topological Polar Surface Area: 161.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 391.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1