Methyl 5-nitro-2-furoate - ≥98% , CAS No.1874-23-3

CAS: 1874-23-3 Cat. No.: M168156 Molecular Weight: 171.11 EC Number: 674-529-6

GRADE & PURITY ≥98%

Synonyms

A813151 | EN300-49149 | F8880-1591 | lambda-Cyhalothrin, (-)- | MFCD00051956 | C.I. Fluorescent Brightener 85 | Q27265985 | CCG-51159 | NSC6457 | NSC-6457 | SR-01000640475-1 | CHEBI:189109 | W-200187 | 71QM4E6J90 | Methyl 5'-nitropyromucate | Methyl 5-nit

Storage

Room temperature

Shipped In

Normal

Overview

Methyl 5-nitro-2-furoate is a nitrofuran derivative. Its density, freezing point and refractive index have been evaluated. The reduction of methyl 5-nitro-2-furoate using milk xanthine oxidase has been reported to form methyl 5-hydroxylamino-2-furoate and methyl 5-amino-2-furoate. The utility of methyl 5-nitro-2-furoate as a matrix compound for matrix assisted ionization vacuum (MAIV) has been assessed using bovine insulin as an analyte.

Specifications

Synonyms

A813151 | EN300-49149 | F8880-1591 | lambda-Cyhalothrin, (-)- | MFCD00051956 | C.I. Fluorescent Brightener 85 | Q27265985 | CCG-51159 | NSC6457 | NSC-6457 | SR-01000640475-1 | CHEBI:189109 | W-200187 | 71QM4E6J90 | Methyl 5'-nitropyromucate | Methyl 5-nit

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186863
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186863
• Canonical Smiles: COC(=O)C1=CC=C(O1)[N+](=O)[O-]
• IUPAC Name: methyl 5-nitrofuran-2-carboxylate
• InChIKey: UTLKCGPAJUYGOM-UHFFFAOYSA-N
• INCHI: 1S/C6H5NO5/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(O1)[N+](=O)[O-]
• WGK Germany: 3
• Molecular Weight: 171.11
• Reaxy-Rn: 165132
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=165132&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furoic acid esters
• Alternative Parents: Nitrofurans Nitroaromatic compounds Methyl esters Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid ester - Nitroaromatic compound - 2-nitrofuran - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic zwitterion - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
• 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

Associated Targets(Human)

MRC5 (9203 Activities)

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Associated Targets(non-human)

Leishmania infantum (5912 Activities)

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Trypanosoma brucei (78846 Activities)

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Trypanosoma brucei brucei (13300 Activities)

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Trypanosoma cruzi (99888 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 78-82℃
• Molecular Weight: 171.110 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 171.017 Da
• Monoisotopic Mass: 171.017 Da
• Topological Polar Surface Area: 85.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 199.000
• 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