DNP-beta-alanine - ≥95% , CAS No.3185-97-5

CAS: 3185-97-5 Cat. No.: D1341935 Formule: C₉H₉N₃O₆ Poids moléculaire: 255.18

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCC(=O)O
• IUPAC Name: 3-(2,4-dinitroanilino)propanoic acid
• InChIKey: XSSZEVXYIHNWQO-UHFFFAOYSA-N
• INCHI: 1S/C9H9N3O6/c13-9(14)3-4-10-7-2-1-6(11(15)16)5-8(7)12(17)18/h1-2,5,10H,3-4H2,(H,13,14)
• Poids moléculaire: 255.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Beta amino acids and derivatives Nitrobenzenes Phenylalkylamines Nitroaromatic compounds Secondary alkylarylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Beta amino acid or derivatives - Nitrobenzene - Nitroaromatic compound - Phenylalkylamine - Secondary aliphatic/aromatic amine - Amino acid or derivatives - C-nitro compound - Amino acid - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic salt - Carbonyl group - Amine - Organic nitrogen 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

Propriétés chimiques et physiques

• Poids moléculaire: 255.180 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• 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: 336.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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