N-(2,4-Dinitrophenyl)-L-alanine - ≥98% , CAS No.1655-52-3

CAS: 1655-52-3 Cat. No.: D100644 Molecular Weight: 255.18 EC Number: 216-739-9

GRADE & PURITY ≥98%

Synonyms

NSC 89605 | ALANINE, N-(2,4-DINITROPHENYL)-, L- | L-Alanine, N-(2,4-dinitrophenyl)- | Dnp-L-alanine | N-dinitrophenyl-l-alanine | Dnp-alanine | (2,4-dinitrophenyl)-alanine | 2,4-DINITROPHENYL-L-ALANINE | NSC-89605 | UNII-L5M29FY4MQ | SCHEMBL6132129 | N-(2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

NSC 89605 | ALANINE, N-(2, 4-DINITROPHENYL)-, L- | L-Alanine, N-(2, 4-dinitrophenyl)- | Dnp-L-alanine | N-dinitrophenyl-l-alanine | Dnp-alanine | (2, 4-dinitrophenyl)-alanine | 2, 4-DINITROPHENYL-L-ALANINE | NSC-89605 | UNII-L5M29FY4MQ | SCHEMBL6132129 | N-(2

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: (2S)-2-(2,4-dinitroanilino)propanoic acid
• InChIKey: KKHLKORVTUUSBC-YFKPBYRVSA-N
• INCHI: 1S/C9H9N3O6/c1-5(9(13)14)10-7-3-2-6(11(15)16)4-8(7)12(17)18/h2-5,10H,1H3,(H,13,14)/t5-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
• UN Number: 1325
• Molecular Weight: 255.18
• Reaxy-Rn: 2223890
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2223890&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: Alanine and derivatives L-alpha-amino acids Nitrobenzenes Phenylalkylamines Nitroaromatic compounds Secondary alkylarylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Organic salts Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Alanine or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - Nitrobenzene - Nitroaromatic compound - Phenylalkylamine - Secondary aliphatic/aromatic amine - Amino acid or derivatives - Amino acid - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic 1,3-dipolar compound - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic salt - Hydrocarbon derivative - Amine - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic cation - 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

• Solubility: Soluble in Methanol
• Specific Rotation[α]: 143.5 ° (C=0.5, 1mol/L NaOH)
• Melt Point(°C): 179°C
• Molecular Weight: 255.180 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 255.049 Da
• Monoisotopic Mass: 255.049 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 349.000
• 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