Famoxadone solution - analytical standard, ≥98.5% , CAS No.131807-57-3

CAS: 131807-57-3 Cat. No.: F109939 Molecular Weight: 374.39 EC Number: 603-520-1

GRADE & PURITY Analytical standard, ≥98.5%

Synonyms

3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione | 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione | DPX JE874 | Famoxadone 10 microg/mL in Cyclohexane | MFCD03427409 | FT-0631140 | J-006058 | ([(([(Aminoacetyl)amino

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-anilino-5-methyl-5-(4-phenoxyphenyl)-1, 3-oxazolidine-2, 4-dione | 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1, 3-oxazolidine-2, 4-dione | DPX JE874 | Famoxadone 10 microg/mL in Cyclohexane | MFCD03427409 | FT-0631140 | J-006058 | ([(([(Aminoacetyl)amino

Specifications & Purity

analytical standard, ≥98.5%

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥98.5%

Names and Identifiers

• Canonical Smiles: CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4
• IUPAC Name: 3-anilino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione
• InChIKey: PCCSBWNGDMYFCW-UHFFFAOYSA-N
• INCHI: 1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3
• Isomeric SMILES: CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4
• WGK Germany: 2
• UN Number: 1648
• Molecular Weight: 374.39
• Reaxy-Rn: 8433245
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8433245&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenylhydrazines Phenoxy compounds Phenol ethers Oxazolidinediones Dicarboximides Organic carbonic acids and derivatives Carboxylic acid hydrazides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Phenol ether - Phenylhydrazine - Oxazolidinedione - Oxazolidinone - Dicarboximide - Oxazolidine - Carboxylic acid hydrazide - Carbonic acid derivative - Carboxylic acid derivative - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• External Descriptors: carbohydrazide - aromatic ether - oxazolidinone

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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

Discover Target: NFKB1

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 2 °C
• Flash Point(°C): 2°C
• Molecular Weight: 374.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 374.127 Da
• Monoisotopic Mass: 374.127 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 563.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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. Xing Yan, Ming-Jun Zhu.  (2023)  Enhanced bioelectricity generation in thermophilic microbial fuel cell with lignocellulose as an electron donor by resazurin-mediated electron transfer.  BIORESOURCE TECHNOLOGY,      [PMID:37722540] [10.1016/j.biortech.2023.129764]