Nα-(2,4-Dinitro-5-fluorophenyl)-D-valinamide - ≥98%(HPLC), sum of enantiomers , CAS No.210529-62-7

CAS: 210529-62-7 Cat. No.: N349340 Molecular Weight: 300.24 EC Number: 689-612-2

GRADE & PURITY ≥98%(HPLC), sum of enantiomers

Synonyms

HY-W142141 | DTXSID00583686 | Nalpha-(2,4-Dinitro-5-fluorophenyl)-D-valinamide, for chiral derivatization, >=98.0% | AC5519 | (R)-2-[(5-Fluoro-2,4-dinitrophenyl)amino]-3-methylbutanamide | J-013803 | N(ALPHA)-(2 4-DINITRO-5-FLUOROPHENYL)-

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Nα-(2,4-Dinitro-5-fluorophenyl)-D-valinamide [D-FDVA] is a derivatizing agent.

Specifications

Synonyms

HY-W142141 | DTXSID00583686 | Nalpha-(2, 4-Dinitro-5-fluorophenyl)-D-valinamide, for chiral derivatization, >=98.0% | AC5519 | (R)-2-[(5-Fluoro-2, 4-dinitrophenyl)amino]-3-methylbutanamide | J-013803 | N(ALPHA)-(2 4-DINITRO-5-FLUOROPHENYL)-

Specifications & Purity

≥98%(HPLC), sum of enantiomers

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%(HPLC)

Names and Identifiers

• Pubchem Sid: 504768188
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768188
• Canonical Smiles: CC(C)C(C(=O)N)NC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F
• IUPAC Name: (2R)-2-(5-fluoro-2,4-dinitroanilino)-3-methylbutanamide
• InChIKey: ZTFFRKNPAXXEBL-SNVBAGLBSA-N
• INCHI: 1S/C11H13FN4O5/c1-5(2)10(11(13)17)14-7-3-6(12)8(15(18)19)4-9(7)16(20)21/h3-5,10,14H,1-2H3,(H2,13,17)/t10-/m1/s1
• Isomeric SMILES: CC(C)[C@H](C(=O)N)NC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F
• Molecular Weight: 300.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Valine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Valine and derivatives
• Alternative Parents: Dinitroanilines Alpha amino acid amides Nitrobenzenes Phenylalkylamines Nitroaromatic compounds Secondary alkylarylamines Fluorobenzenes Aryl fluorides Fatty amides Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Carbonyl compounds Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Valine or derivatives - Dinitroaniline - Alpha-amino acid amide - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Phenylalkylamine - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Fatty acyl - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Fatty amide - Organic nitro compound - Carboxamide group - C-nitro compound - Primary carboxylic acid amide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Organic oxygen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Organic zwitterion - Carbonyl group - Organic oxide - Organohalogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

• Specific Rotation[α]: -15.5~-12.5（°）(c = 2% in acetone)
• Melt Point(°C): 173-177 °C
• Molecular Weight: 300.240 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 300.087 Da
• Monoisotopic Mass: 300.087 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 422.000
• 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