Methyl 2-acetamido-5-nitrobenzoate - ≥98% , CAS No.5409-45-0

CAS: 5409-45-0 Cat. No.: M342066 Peso molecular: 238.2

GRADE & PURITY ≥98%

Synonyms

Methyl 2-acetamido-5-nitrobenzoate | Methyl 2-acetamido-5-nitrobenzoate, 97% | SCHEMBL5629195 | CCG-247853 | NSC12468 | NSC-12468 | HAKPLTBAUCAFMV-UHFFFAOYSA-N | DTXSID30279363 | RH 00482 | HMS559A22 | Oprea1_071035 | AKOS015940778 | MFCD00157624 | Maybri

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Methyl 2-acetamido-5-nitrobenzoate | Methyl 2-acetamido-5-nitrobenzoate, 97% | SCHEMBL5629195 | CCG-247853 | NSC12468 | NSC-12468 | HAKPLTBAUCAFMV-UHFFFAOYSA-N | DTXSID30279363 | RH 00482 | HMS559A22 | Oprea1_071035 | AKOS015940778 | MFCD00157624 | Maybri

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488188743
• Sonrisas canónicas: CC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OC
• IUPAC Name: methyl 2-acetamido-5-nitrobenzoate
• InChIKey: HAKPLTBAUCAFMV-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O5/c1-6(13)11-9-4-3-7(12(15)16)5-8(9)10(14)17-2/h3-5H,1-2H3,(H,11,13)
• Isómeros SMILES: CC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OC
• Peso molecular: 238.2
• Reaxy-Rn: 2750564
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2750564&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Nitrobenzoic acids and derivatives Acetanilides Benzoic acid esters Nitrobenzenes N-acetylarylamines Benzoyl derivatives Nitroaromatic compounds Vinylogous amides Acetamides Methyl esters Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Nitrobenzoate - Acetanilide - Benzoate ester - N-acetylarylamine - Nitrobenzene - Anilide - Nitroaromatic compound - Benzoyl - N-arylamide - Acetamide - Vinylogous amide - Methyl ester - Carboxamide group - Carboxylic acid ester - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic zwitterion - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 172.5-177.5℃
• Peso molecular: 238.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 238.059 Da
• Monoisotopic Mass: 238.059 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 325.000
• 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