Methyl 4-(methylamino)-3-nitrobenzoate - ≥98% , CAS No.36242-50-9

CAS: 36242-50-9 Cat. No.: M184029 Peso molecular: 210.19

GRADE & PURITY ≥98%

Synonyms

J-522256 | methyl 4-(methylamino)-3-nitrobenzoate | methyl 4-(methylamino)-3-nitro-benzoate | HD-0736 | SCHEMBL1726941 | Methyl4-(methylamino)-3-nitrobenzoate | 4-methylamino-3-nitro-benzoic acid-methyl ester | SY110228 | A874396 | BDBM50209966 | Benzoic

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

J-522256 | methyl 4-(methylamino)-3-nitrobenzoate | methyl 4-(methylamino)-3-nitro-benzoate | HD-0736 | SCHEMBL1726941 | Methyl4-(methylamino)-3-nitrobenzoate | 4-methylamino-3-nitro-benzoic acid-methyl ester | SY110228 | A874396 | BDBM50209966 | Benzoic

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CNC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]
• IUPAC Name: methyl 4-(methylamino)-3-nitrobenzoate
• InChIKey: RUJMPEWZLDVEAV-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O4/c1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14/h3-5,10H,1-2H3
• Isómeros SMILES: CNC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]
• Peso molecular: 210.19
• Reaxy-Rn: 2856177
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2856177&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: Nitrobenzoic acids and derivatives
• Alternative Parents: Aminobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Phenylalkylamines Secondary alkylarylamines Methyl esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Aminobenzoic acid or derivatives - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Secondary amine - Organic oxoazanium - Carboxylic acid derivative - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic oxide - Organic oxygen compound - Organic zwitterion - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 210.190 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 210.064 Da
• Monoisotopic Mass: 210.064 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 251.000
• 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