5-Nitro-2-furaldehyde - ≥98%(GC) , CAS No.698-63-5

CAS: 698-63-5 Cat. No.: N159009 Molecular Weight: 141.08 Beilstein Registry Number: 120539 EC Number: 211-816-3

GRADE & PURITY ≥98%(GC)

Synonyms

5-nitrofuran aldehyde | EINECS 211-816-3 | 2-Furancarboxaldehyde, 5-nitro- | 5-Nitro-furan-2-carbaldehyde | 5-nitrofuran-2-carbaldehyde | W-104581 | NSC111144 | NSC-111144 | 5-Nitro-2-furaldehyde, 99% | Furfural, 5-nitro- | 5-17-09-00323 (Beilstein Handbo

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

Screening of Potential anti-Trypanosoma cruzi Candidates: In Vitro and In Vivo Studies.
5-Nitro-2-furaldehyde was used in the synthesis of a series of 4-(5-nitrofuran-2-yl)prop-2-en-1-one derivatives. It was also used in the synthesis of modified mesoporous silica.

Specifications

Synonyms

5-nitrofuran aldehyde | EINECS 211-816-3 | 2-Furancarboxaldehyde, 5-nitro- | 5-Nitro-furan-2-carbaldehyde | 5-nitrofuran-2-carbaldehyde | W-104581 | NSC111144 | NSC-111144 | 5-Nitro-2-furaldehyde, 99% | Furfural, 5-nitro- | 5-17-09-00323 (Beilstein Handbo

Specifications & Purity

≥98%(GC)

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: C1=C(OC(=C1)[N+](=O)[O-])C=O
• IUPAC Name: 5-nitrofuran-2-carbaldehyde
• InChIKey: SXINBFXPADXIEY-UHFFFAOYSA-N
• INCHI: 1S/C5H3NO4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H
• Isomeric SMILES: C1=C(OC(=C1)[N+](=O)[O-])C=O
• WGK Germany: 3
• RTECS: LT7200000
• Molecular Weight: 141.08
• Beilstein: 120539
• Reaxy-Rn: 120539
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=120539&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Nitrofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Nitrofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrofurans
• Alternative Parents: Nitroaromatic compounds Aryl-aldehydes Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - 2-nitrofuran - Aryl-aldehyde - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Oxacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrofurans. These are compounds containing a furan ring which bears a nitro group.
• External Descriptors: C-nitro compound - furans

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(non-human)

Salmonella typhimurium (15756 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Leishmania infantum (5912 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Leishmania amazonensis (3813 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ether, slightly soluble in water
• Sensitivity: Air sensitive,light sensitive
• Refractive Index: 1.59
• Flash Point(°F): 91.4 °F
• Flash Point(°C): 33 °C
• Boil Point(°C): 121 °C
• Melt Point(°C): 37-39°C
• Molecular Weight: 141.080 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 141.006 Da
• Monoisotopic Mass: 141.006 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 152.000
• 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

References

1. Hao-Jie Bai, Hong-Wei Li, Yi Li, Zhijiu Huang, Sha Liu, Xin-He Duan, Yuqing Wu.  (2024)  A fluorescence-enhanced method specific for furfural determination in Chinese Baijiu based on luminescent carbon dots and direct surface reaction.  TALANTA,      [PMID:39116733] [10.1016/j.talanta.2024.126660]

2. Yong Song, Zhiyuan Jin, Jinsong Li, Wenjia Hao, Jiao Huang, Bo Jin, Rufang Peng.  (2024)  Low-Temperature Continuous Mechanochemical Synthesis of Hydantoin-Based Active Pharmaceutical Ingredients by Spiral Gas–Solid Two-Phase Flow.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.4c06480]

3. Hui Li, Zhengyu Zhang, Xiaojing Yang, Xu Mao, Ying Wang, Jian Wang, Ying Peng, Jiang Zheng.  (2019)  Electron Deficiency of Nitro Group Determines Hepatic Cytotoxicity of Nitrofurantoin.  CHEMICAL RESEARCH IN TOXICOLOGY,      [PMID:30779552] [10.1021/acs.chemrestox.8b00362]