S14161 - ≥99% , CAS No.883046-50-2

CAS: 883046-50-2 Cat. No.: S276454 Molecular Weight: 315.3 EC Number: 110-438-5 PubChem CID: 2732983

GRADE & PURITY ≥99%

Synonyms

8-Ethoxy-2-(4-fluorophenyl)-3-nitro-2H-1-benzopyran

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. It is important to note that this product is reported to be light sensitive. Store In the Dark. Store under desiccating conditions.

Specifications

Synonyms

8-Ethoxy-2-(4-fluorophenyl)-3-nitro-2H-1-benzopyran

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Cyclin D 1 -D 3 inhibitor. Phosphoinositide 3-kinase inhibitor. Apoptotic agent. Induces cell cycle arrest at G 0 /G 1 phase (IC 50 < 10 μM). Shows antitumor effects in vivo. Orally active.

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Note

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. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCOC1=CC=CC2=C1OC(C(=C2)[N+](=O)[O-])C3=CC=C(C=C3)F
• IUPAC Name: 8-ethoxy-2-(4-fluorophenyl)-3-nitro-2H-chromene
• InChIKey: BFZXDHIUPNWOMT-UHFFFAOYSA-N
• INCHI: 1S/C17H14FNO4/c1-2-22-15-5-3-4-12-10-14(19(20)21)16(23-17(12)15)11-6-8-13(18)9-7-11/h3-10,16H,2H2,1H3
• Isomeric SMILES: CCOC1=CC=CC2=C1OC(C(=C2)[N+](=O)[O-])C3=CC=C(C=C3)F
• PubChem CID: 2732983
• Molecular Weight: 315.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flav-3-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flav-3-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Flav-3-enes
• Alternative Parents: 1-benzopyrans Fluorobenzenes Alkyl aryl ethers Aryl fluorides C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flav-3-ene - Benzopyran - 1-benzopyran - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - C-nitro compound - Ether - Oxacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flav-3-enes. These are flavonoids with a structure based on the 2-phenylchromene skeleton, with a double bond between the C3 and C4 carbon atoms of the chromene moiety.
• 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)

K562 (73714 Activities)

Explore this target

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

PC-3 (62116 Activities)

Explore this target

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

SK-OV-3 (52876 Activities)

Explore this target

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

A549 (127892 Activities)

Explore this target

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

HUVEC (11049 Activities)

Explore this target

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

HeLa (62764 Activities)

Explore this target

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

MDA-MB-231 (73002 Activities)

Explore this target

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

LP-1 (136 Activities)

Explore this target

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

Associated Targets(non-human)

B16 (5829 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO
• Sensitivity: light sensitive
• Molecular Weight: 315.290 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 315.091 Da
• Monoisotopic Mass: 315.091 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 456.000
• 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