5-Amino-2-nitrobenzoic Acid - ≥98%(HPLC) , CAS No.13280-60-9

CAS: 13280-60-9 Cat. No.: A151458 Molecular Weight: 182.14 Beilstein Registry Number: 2107510 EC Number: 236-283-4

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-Nitro-5-aminobenzoic acid | A0897 | Oprea1_130202 | 5-amino-2-nitrobenzoic-acid | A-6800 | BBL103499 | AMY28116 | 5-amino-2-nitro benzoic acid | DTXSID40157805 | FT-0619986 | NSC74455 | NSC-74455 | AC-2750 | 6-Nitro-m-anthranilic acid | 2-Chloro-4-quino

Storage

Room temperature

Shipped In

Normal

Overview

Reactant for: . Two-component dendritic chain reactions . Enzymic activation of hydrophobic self-immolative dendrimers . Preparation of insulin receptor tyrosine kinase activator . Preparation of polymer-bound diazonium salts using Merrifield resin-bound piperazine

Specifications

Synonyms

2-Nitro-5-aminobenzoic acid | A0897 | Oprea1_130202 | 5-amino-2-nitrobenzoic-acid | A-6800 | BBL103499 | AMY28116 | 5-amino-2-nitro benzoic acid | DTXSID40157805 | FT-0619986 | NSC74455 | NSC-74455 | AC-2750 | 6-Nitro-m-anthranilic acid | 2-Chloro-4-quino

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488186172
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186172
• Canonical Smiles: C1=CC(=C(C=C1N)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 5-amino-2-nitrobenzoic acid
• InChIKey: KZZWQCKYLNIOBT-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2O4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,8H2,(H,10,11)
• Isomeric SMILES: C1=CC(=C(C=C1N)C(=O)O)[N+](=O)[O-]
• WGK Germany: 3
• Molecular Weight: 182.14
• Beilstein: 2107510
• Reaxy-Rn: 2107512
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2107512&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Aminobenzoic acids Benzoic acids Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Primary amines Organic zwitterions Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aniline or substituted anilines - Amino acid or derivatives - Amino acid - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Primary amine - Organic zwitterion - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 240℃
• Molecular Weight: 182.130 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 182.033 Da
• Monoisotopic Mass: 182.033 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 225.000
• 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