5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarboxylic Acid Methyl Ester - ≥95% , CAS No.72242-31-0

CAS: 72242-31-0 Cat. No.: M339521 Peso molecular: 292.31

GRADE & PURITY ≥95%

Synonyms

Methyl 5-methyl-2-((2-nitrophenyl)amino)thiophene-3-carboxylate | Methyl 2-(2-nitroanilino)-5-methvlthiophene-3-carboxvlate | DTXSID40598895 | Methyl5-methyl-2-((2-nitrophenyl)amino)thiophene-3-carboxylate | 5-Methyl-2-[(2-nitrophenyl)amino]-3-thiopheneca

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Methyl 5-methyl-2-((2-nitrophenyl)amino)thiophene-3-carboxylate | Methyl 2-(2-nitroanilino)-5-methvlthiophene-3-carboxvlate | DTXSID40598895 | Methyl5-methyl-2-((2-nitrophenyl)amino)thiophene-3-carboxylate | 5-Methyl-2-[(2-nitrophenyl)amino]-3-thiopheneca

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488199720
• Sonrisas canónicas: CC1=CC(=C(S1)NC2=CC=CC=C2[N+](=O)[O-])C(=O)OC
• IUPAC Name: methyl 5-methyl-2-(2-nitroanilino)thiophene-3-carboxylate
• InChIKey: ATSANGLCFQGIMM-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2O4S/c1-8-7-9(13(16)19-2)12(20-8)14-10-5-3-4-6-11(10)15(17)18/h3-7,14H,1-2H3
• Isómeros SMILES: CC1=CC(=C(S1)NC2=CC=CC=C2[N+](=O)[O-])C(=O)OC
• Peso molecular: 292.31
• Reaxy-Rn: 1390779
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1390779&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Thiophene carboxylic acids and derivatives 2,3,5-trisubstituted thiophenes Aniline and substituted anilines Nitroaromatic compounds N-arylated-2-aminothiophenes Vinylogous amides Heteroaromatic compounds Methyl esters Amino acids and derivatives Secondary amines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - N-arylated-2-aminothiophene - 2-aminothiophene - Heteroaromatic compound - Vinylogous amide - Thiophene - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Secondary amine - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing 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

Propiedades químicas y físicas

• Peso molecular: 292.310 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 292.052 Da
• Monoisotopic Mass: 292.052 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 374.000
• 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