2,4-Dinitrophenylalanine - ≥98% , CAS No.49607-21-8

CAS: 49607-21-8 Cat. No.: D1058797 EC番号: 256-397-8 PubChem CID: 17750304

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

名前と識別子

• カノニカル・スマイル: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CC(C(=O)O)N
• IUPAC Name: (2S)-2-amino-3-(2,4-dinitrophenyl)propanoic acid
• InChIKey: LLVUHQYJZJUDAM-ZETCQYMHSA-N
• INCHI: 1S/C9H9N3O6/c10-7(9(13)14)3-5-1-2-6(11(15)16)4-8(5)12(17)18/h1-2,4,7H,3,10H2,(H,13,14)/t7-/m0/s1
• 異性体SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C[C@@H](C(=O)O)N
• 代替CAS番号: 49607-21-8
• PubChem CID: 17750304

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Phenylpropanoic acids Amphetamines and derivatives L-alpha-amino acids Nitrobenzenes Nitroaromatic compounds Aralkylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic zwitterions Organic salts Monoalkylamines Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - L-alpha-amino acid - Nitrobenzene - Nitroaromatic compound - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - C-nitro compound - Organic nitro compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Amine - Primary aliphatic amine - Organic nitrogen compound - Organooxygen compound - Primary amine - Organic zwitterion - Organic oxide - Carbonyl group - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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

化学的性質と物理的性質

• 分子量: 255.180 g/mol
• XLogP3: -1.800
• 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: 155.000 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