Aureothin - ≥96% , CAS No.2825-00-5

CAS: 2825-00-5 Cat. No.: A275689 Peso molecular: 397.42

GRADE & PURITY ≥96%

Synonyms

DTXSID201043756 | HQW | 2-methoxy-3,5-dimethyl-6-{(2R,4Z)-4-[(2E)-2-methyl-3-(4-nitrophenyl)prop-2-en-1-ylidene]tetrahydrofuran-2-yl}-4H-pyran-4-one | AKOS015969696 | 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]tetr

Storage

Conservar a -20°C,Desecado

Shipped In

Hielera + almohadillas de hielo

Descripción general

Almacenar a -20°C. Almacenar en condiciones de desecación. El producto puede almacenarse hasta 12 meses.

Specifications

Sinónimos

DTXSID201043756 | HQW | 2-methoxy-3, 5-dimethyl-6-{(2R, 4Z)-4-[(2E)-2-methyl-3-(4-nitrophenyl)prop-2-en-1-ylidene]tetrahydrofuran-2-yl}-4H-pyran-4-one | AKOS015969696 | 2-methoxy-3, 5-dimethyl-6-[(2R, 4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]tetr

Especificaciones y pureza

≥96%

Mecanismos bioquímicos y fisiológicos

TrxR1 inhibitor. Broad spectrum antibiotic agent. Antiproliferative agent. Shows antitumor, antifungal, insecticidal, antibacterial and antiparasitic effects in vivo.

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C, Desecado

Enviado en

Hielera + almohadillas de hielo

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(OC(=C(C1=O)C)OC)C2CC(=CC(=CC3=CC=C(C=C3)[N+](=O)[O-])C)CO2
• IUPAC Name: 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one
• InChIKey: GQKXCBCSVYJUMI-WACKOAQBSA-N
• INCHI: 1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9+,17-10-/t19-/m1/s1
• Isómeros SMILES: CC1=C(OC(=C(C1=O)C)OC)[C@H]2C/C(=C/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C)/CO2
• Peso molecular: 397.42
• Reaxy-Rn: 58476
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=58476&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Pyranones and derivatives Alkyl aryl ethers Vinylogous esters Tetrahydrofurans Heteroaromatic compounds Cyclic ketones Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Dialkyl ethers Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Alkyl aryl ether - Pyranone - Pyran - Heteroaromatic compound - Tetrahydrofuran - Vinylogous ester - C-nitro compound - Organic nitro compound - Cyclic ketone - Dialkyl ether - Ether - Organic oxoazanium - Oxacycle - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: C-nitro compound

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

Propiedades químicas y físicas

• Solubilidad: Soluble in ethanol and in DMSO
• Peso molecular: 397.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 397.153 Da
• Monoisotopic Mass: 397.153 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 806.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1