4-Nitrophenyloxamic acid - ≥98% , CAS No.103-94-6

CAS: 103-94-6 Cat. No.: N336020 Fórmula: C₈H₆N₂O₅ Peso molecular: 210.15 Número CE: 203-160-1

GRAU & PUREZA ≥98%

Synonyms

(4-nitroanilino)(oxo)acetic acid | DTXSID6059285 | NSC57783 | NSC-57783 | Oxalyl-p-nitroaniline | AS-65253 | NSC 57783 | Acetic acid, [(4-nitrophenyl)amino]oxo- | 2-((4-Nitrophenyl)amino)-2-oxoaceticacid | 2-(4-nitrophenylamino)-2-oxoacetic acid | 4-Nitro

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

(4-nitroanilino)(oxo)acetic acid | DTXSID6059285 | NSC57783 | NSC-57783 | Oxalyl-p-nitroaniline | AS-65253 | NSC 57783 | Acetic acid, [(4-nitrophenyl)amino]oxo- | 2-((4-Nitrophenyl)amino)-2-oxoaceticacid | 2-(4-nitrophenylamino)-2-oxoacetic acid | 4-Nitro

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

528760886

Sorrisos canónicos

C1=CC(=CC=C1NC(=O)C(=O)O)[N+](=O)[O-]

IUPAC Name

2-(4-nitroanilino)-2-oxoacetic acid

InChIKey

ZEJKSYPGUAUQKW-UHFFFAOYSA-N

INCHI

1S/C8H6N2O5/c11-7(8(12)13)9-5-1-3-6(4-2-5)10(14)15/h1-4H,(H,9,11)(H,12,13)

SMILES isoméricas

C1=CC(=CC=C1NC(=O)C(=O)O)[N+](=O)[O-]

RTECS

RP3377000

Peso molecular

210.15

Reaxy-Rn

2809447

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2809447&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Nitrobenzenes Anilides Nitroaromatic compounds N-arylamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - Monocyclic benzene moiety - Benzenoid - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 204-205°
• Peso molecular: 210.140 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 210.028 Da
• Monoisotopic Mass: 210.028 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 277.000
• 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