Furaltadone - analytical standard , CAS No.139-91-3

CAS: 139-91-3 Cat. No.: F109870 Molecular Weight: 324.29 Beilstein Registry Number: 8130725 EC Number: 205-384-5

GRADE & PURITY Analytical standard

Synonyms

1-(3'-methoxyphenyl)-ethan-1-ol | 4-27-00-05556 (Beilstein Handbook Reference) | HVOAMIOKNARIMR-UHFFFAOYSA-N | (.+/-.)-5-(Morpholinomethyl)-3-[(5-nitrofurfurylidene)amino]-2-oxazolidinone | (+-)-5-(Morpholinomethyl)-3-((5-nitrofurfurylidene)amino)-2-oxazo

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

1-(3'-methoxyphenyl)-ethan-1-ol | 4-27-00-05556 (Beilstein Handbook Reference) | HVOAMIOKNARIMR-UHFFFAOYSA-N | (.+/-.)-5-(Morpholinomethyl)-3-[(5-nitrofurfurylidene)amino]-2-oxazolidinone | (+-)-5-(Morpholinomethyl)-3-((5-nitrofurfurylidene)amino)-2-oxazo

Specifications & Purity

analytical standard

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1COCCN1CC2CN(C(=O)O2)N=CC3=CC=C(O3)[N+](=O)[O-]
• IUPAC Name: 5-(morpholin-4-ylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
• InChIKey: YVQVOQKFMFRVGR-VGOFMYFVSA-N
• INCHI: 1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+
• Isomeric SMILES: C1COCCN1CC2CN(C(=O)O2)/N=C/C3=CC=C(O3)[N+](=O)[O-]
• WGK Germany: 3
• RTECS: RQ3620000
• Molecular Weight: 324.29
• Beilstein: 8130725
• Reaxy-Rn: 363627
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=363627&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 Oxazolidinones Morpholines Heteroaromatic compounds Trialkylamines Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - 2-nitrofuran - Morpholine - Oxazinane - Oxazolidinone - Oxazolidine - Heteroaromatic compound - C-nitro compound - Carbonic acid derivative - Tertiary amine - Tertiary aliphatic amine - Organic nitro compound - Oxacycle - Azacycle - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Dialkyl ether - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Amine - Organic oxygen 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: 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)

MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)

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MAPK9 Tchem c-Jun N-terminal kinase 2 (4655 Activities)

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ACHN (49357 Activities)

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COLO 205 (50209 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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M14 (47487 Activities)

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PC-3 (62116 Activities)

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RPMI-8226 (44974 Activities)

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SF-295 (48000 Activities)

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SK-MEL-2 (46422 Activities)

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SK-MEL-28 (48833 Activities)

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TK-10 (45540 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UO-31 (46270 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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EKVX (44102 Activities)

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NCI-H322M (45589 Activities)

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HCT-116 (91556 Activities)

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HOP-92 (41141 Activities)

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NCI-H460 (60772 Activities)

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SF-268 (49410 Activities)

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IGROV-1 (47897 Activities)

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Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

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Mapk1 Mitogen-activated protein kinase 1 (40 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Chikungunya virus (1339 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 324.290 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 324.107 Da
• Monoisotopic Mass: 324.107 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 476.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Yan Wu, Yue Zhou, Hongchen Long, Xiangyu Chen, Yuanyuan Jiang, Lei Zhang, Tao Le.  (2023)  A novel Zn/Eu-MOF for the highly sensitive, reversible and visualized sensing of ofloxacin residues in pork, beef and fish.  FOOD CHEMISTRY,      [PMID:37126953] [10.1016/j.foodchem.2023.136250]

2. Xu Wen, Xueling Yan, Xiaoling Zheng, Qiming Kou, Lulan Yang, Jiaming Tang, Xingyue Chen, Yong Xie, Tao Le.  (2023)  Selection and truncation of aptamers as fluorescence sensing platforms for selective and sensitive detection of nitrofurazone.  ANALYTICA CHIMICA ACTA,      [PMID:36935137] [10.1016/j.aca.2023.341044]

3. Lulan Yang, Xingyue Chen, Xu Wen, Jiaming Tang, Xiaoling Zheng, Jiaqi Li, Lingling Chen, Shuang Jiang, Tao Le.  (2022)  A label-free dual-modal aptasensor for colorimetric and fluorescent detection of sulfadiazine.  Journal of Materials Chemistry B,  10  (32): (6187-6193).  [PMID:35894788] [10.1039/D2TB01115H]

4. Zhi-feng Cai, Xian-song Wang, Hao-yang Li, Peng-li Cao, Xin-rui Han, Peng-yu Guo, Fang-yu Cao, Jia-xi Liu, Xue-xue Sun, Tong Li, Ying Wu, Shen Zhang.  (2022)  One-step synthesis of blue emission copper nanoclusters for the detection of furaltadone and temperature.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:35617839] [10.1016/j.saa.2022.121408]

5. Yi Zhang, Zhongning Yu, Zhenfeng Yue, Jiamin Gao, Shaojing Wu, Zhuomin Zhang, Gongke Li.  (2019)  Rapid determination of trace nitrofurantoin in cosmetics by surface enhanced Raman spectroscopy using nanoarrayed hydroxyl polystyrene-based substrate.  JOURNAL OF RAMAN SPECTROSCOPY,  50  (8): (1094-1102).  [PMID:] [10.1002/jrs.5636]

6. Gong Lindan, Sun Yan, Zhang Hongju, Li Junqing, Qin Aohui, Fan Lu-an.  (2025)  A conjugated pyridine diimine fluorene-based polymer for the detection of furaltadone.  ANALYTICAL SCIENCES,      [PMID:40748524] [10.1007/s44211-025-00829-2]

7. Zhifeng Cai, Huinan Li, Xin Yang, Ming Zhang, Jinhao Guo, Yani Su, Taotao Liu.  (2023)  Blue-emitting tryptophan-protected gold nanoclusters acted as a sensitive nanosensor for fluorescence sensing and visual imaging detection of furaltadone.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:38091651] [10.1016/j.saa.2023.123748]