3-Nitrochalcone - ≥98% , CAS No.614-48-2

CAS: 614-48-2 Cat. No.: N159421 Formula: C₁₅H₁₁NO₃ Molecular Weight: 253.26 EC Number: 210-384-3

GRADE & PURITY ≥98%

Synonyms

M-nitrobenzylidene acetophenone|UPCMLD00WMAL2-117|(E)-3-(3-Nitrophenyl)-1-phenyl-2-propen-1-one|2-Propen-1-one, 3-(3-nitrophenyl)-1-phenyl-, (E)-|(E)-3-(3-nitrophenyl)-1-phenylprop-2-en-1-one|3-(3-Nitro-phenyl)-1-phenyl-propenone|Chalcone, 3-nitro-|2-Propen-1-one, 3-(3-nitrophenyl)-1-phenyl-|(2E)-3-(3-nitrophenyl)-1-phenylprop-2-en-1-one|3-Nitro-trans-chalcone|3-Nitrobenzylideneacetophenone|4-Chloro-.alpha.,.alpha.,.alpha.-trifluoro-3,5-dinitrotoluene|3-(3-nitrophenyl)-1-phenylprop-2-en-1-one|DIFLUOROBENZOIC ACID, 2,6-|o-bromotrifluoromethylbenzene|3-Nitrochalcone

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

M-nitrobenzylidene acetophenone | UPCMLD00WMAL2-117 | (E)-3-(3-Nitrophenyl)-1-phenyl-2-propen-1-one | 2-Propen-1-one, 3-(3-nitrophenyl)-1-phenyl-, (E)- | (E)-3-(3-nitrophenyl)-1-phenylprop-2-en-1-one | 3-(3-Nitro-phenyl)-1-phenyl-propenone | Chalcone, 3-nitro- | 2-Propen-1-one, 3-(3-nitrophenyl)-1-phenyl- | (2E)-3-(3-nitrophenyl)-1-phenyl Show more

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504763771

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763771

Canonical Smiles

C1=CC=C(C=C1)C(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-]

IUPAC Name

(E)-3-(3-nitrophenyl)-1-phenylprop-2-en-1-one

InChIKey

SMFBODMWKWBFOK-MDZDMXLPSA-N

INCHI

1S/C15H11NO3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-11H/b10-9+

Isomeric SMILES

C1=CC=C(C=C1)C(=O)/C=C/C2=CC(=CC=C2)[N+](=O)[O-]

RTECS

FL7075490

Molecular Weight

253.26

Reaxy-Rn

1464265

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1464265&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retrochalcones
• Alternative Parents: Nitrobenzenes Styrenes Nitroaromatic compounds Benzoyl derivatives Aryl ketones Enones Acryloyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Styrene - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Ketone - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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)

MAOB Tclin Amine oxidase [flavin-containing] B (1 Activities)

Discover Target: MAOB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

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

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

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CCRF-CEM (65223 Activities)

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HT-29 (80576 Activities)

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HCT-116 (91556 Activities)

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A2780 (11979 Activities)

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CAL-51 (262 Activities)

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Associated Targets(non-human)

L1210 (27553 Activities)

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P388 (20296 Activities)

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

Culex quinquefasciatus (137 Activities)

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 144 °C
• Molecular Weight: 253.250 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 253.074 Da
• Monoisotopic Mass: 253.074 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 353.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 614-48-2, the molecular formula is C15H11NO3, and the molecular weight is 253.26 g/mol. InChIKey SMFBODMWKWBFOK-MDZDMXLPSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.