Methyl 3-((2-nitrophenyl)amino)propanoate - ≥98% , CAS No.38584-59-7

CAS: 38584-59-7 Cat. No.: M1013718 Molecular Weight: 224.210

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)CCNC1=CC=CC=C1[N+](=O)[O-]
• IUPAC Name: methyl 3-(2-nitroanilino)propanoate
• InChIKey: NWUWUSMSFPYYES-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2O4/c1-16-10(13)6-7-11-8-4-2-3-5-9(8)12(14)15/h2-5,11H,6-7H2,1H3
• Molecular Weight: 224.210

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Nitrobenzenes Phenylalkylamines Nitroaromatic compounds Aniline and substituted anilines Secondary alkylarylamines Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - Nitrobenzene - Nitroaromatic compound - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Secondary amine - Organic oxoazanium - Organic salt - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Organic zwitterion - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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

Chemical and Physical Properties

• Molecular Weight: 224.210 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 224.08 Da
• Monoisotopic Mass: 224.08 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 252.000
• 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