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Xanthoxyletin, also known as 8-hydroxy-7-methoxypsoralen, is a naturally occurring coumarin compound found in various plants, including Xanthoxylum species. It is a colorless crystalline substance with a molecular formula of C12H10O4 and a molecular weight of 218.21 g/mol. Xanthoxyletin exhibits various biological activities, such as anti-inflammatory, antifungal, and antimicrobial properties. It is also known for its ability to inhibit the growth of certain cancer cells and has been studied for its potential use in photochemotherapy due to its ability to absorb ultraviolet light and form cross-links with DNA, which can lead to cell death. However, it is important to note that xanthoxyletin can also cause phototoxicity, and its use in medical applications requires careful consideration of its potential side effects.

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  • 84-99-1 Structure
  • Basic information

    1. Product Name: Xanthoxyletin
    2. Synonyms: Xanthoxyletin;5-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one;Xanthoxylin N;Xanthoxyloin;5-methoxy-8,8-dimethyl-pyrano[3,2-g]chromen-2-one;5-methoxy-8,8-dimethylpyrano[3,2-g]chromen-2-one;NSC 35542
    3. CAS NO:84-99-1
    4. Molecular Formula: C13H12O2Sn
    5. Molecular Weight: 318.94318
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 84-99-1.mol
  • Chemical Properties

    1. Melting Point: 134-135℃ (ethanol )
    2. Boiling Point: 321.52°C (rough estimate)
    3. Flash Point: 197.2°C
    4. Appearance: /
    5. Density: 1.1178 (rough estimate)
    6. Vapor Pressure: 6.81E-08mmHg at 25°C
    7. Refractive Index: 1.4300 (estimate)
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. CAS DataBase Reference: Xanthoxyletin(CAS DataBase Reference)
    11. NIST Chemistry Reference: Xanthoxyletin(84-99-1)
    12. EPA Substance Registry System: Xanthoxyletin(84-99-1)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 84-99-1(Hazardous Substances Data)

84-99-1 Usage

Check Digit Verification of cas no

The CAS Registry Mumber 84-99-1 includes 5 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 2 digits, 8 and 4 respectively; the second part has 2 digits, 9 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 84-99:
(4*8)+(3*4)+(2*9)+(1*9)=71
71 % 10 = 1
So 84-99-1 is a valid CAS Registry Number.
InChI:InChI=1/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-8H,1-3H3

84-99-1SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 16, 2017

Revision Date: Aug 16, 2017

1.Identification

1.1 GHS Product identifier

Product name 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one

1.2 Other means of identification

Product number -
Other names 2H,8H-Benzo[1,2-b:5,4-b‘]dipyran-2-one, 5-methoxy-8,8-dimethyl-

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:84-99-1 SDS

84-99-1Relevant articles and documents

Atom economy. Palladium-catalyzed formation of coumarins by addition of phenols and alkynoates via a net C-H insertion

Trost, Barry M.,Toste, F. Dean,Greenman, Kevin

, p. 4518 - 4526 (2007/10/03)

A strategy to achieve ortho substitution of phenols initiated by an ortho-palladation to create coumarins was examined. Indeed, treatment of alkynoates with electron-rich phenols in the presence of a palladium catalyst and an acid does generate coumarins. The scope of the reaction with respect to the phenol and the alkynoates is defined. With unsymmetrical aromatic substrates, generally good regioselectivity that reflects the HOMO coefficients can be observed. In the course of these studies, numerous important naturally occurring coumarins have been synthesized, including fraxinol methyl ether, ayapin, herniarin, xanthoxyletin, and alloxanthoxyletin. The fact that a Pd(0) is the precatalyst rather than a Pd(+2) species and that an acid that reduces Pd(+2) salts, formic acid, functions better than other carboxylic acids raises doubts about the initial working hypothesis. A novel mechanism involving a palladium phenoxide formed from a hydridopalladium carboxylate and phenol is invoked to rationalize the results.

Natural product-like combinatorial libraries based on privileged structures. 1. General principles and solid-phase synthesis of benzopyrans

Nicolaou,Pfefferkorn,Roecker,Cao,Barluenga,Mitchell

, p. 9939 - 9953 (2007/10/03)

Herein we report a novel strategy for the design and construction of natural and natural product-like libraries based on the principle of privileged structures, a term originally introduced to describe structural motifs capable of interacting with a variety of unrelated molecular targets. The identification of such privileged structures in natural products is discussed, and subsequently the 2,2-dimethylbenzopyran moiety is selected as an inaugural template for the construction of natural product-like libraries via this strategy. Initially, a novel solid-phase synthesis of the benzopyran motif is developed employing a unique cycloloading strategy that relies on the use of a new, polystyrene-based selenenyl bromide resin. Once the loading, elaboration, and cleavage of these benzopyrans was established, this new solid-phase method was then thoroughly validated through the construction of six focused combinatorial libraries designed around natural and designed molecules of recent biological interest.

CLAISEN REARRANGEMENTS-XII SYNHESIS OF THE COUMARINS, 5-METHOXYSESELIN, TRACHYPHYLLIN, COUMURRAYIN AND XANTHOXYLETIN

Murray, R. D. H.,Jorge, Z. D.

, p. 3129 - 3132 (2007/10/02)

The structure of the natural coumarins, 5-methoxyseselin 7 and trachyphyllin 14 have been confirmed by total syntheses from 7-acetoxy-5-prenyloxycoumarin 1 in good overall yields.Convenient synthetic routes to the natural coumarins, coumurrayin 4 and xanthoxyletin 10 have also been established.

EFFICIENT SYNTHESES OF THE COUMARINS, COUMURRAYIN, XANTHOXYLETIN AND TRACHYPHYLLIN

Murray, R. D. H.,Jorge, Z. D.

, p. 3403 - 3404 (2007/10/02)

The structure of the natural coumarin, trachyphyllin (12) has been confirmed by a total synthesis from 5,7-diacetoxycoumarin (1).Convenient synthetic routes to coumurrayin (5) and xanthoxyletin (10) have been established.

Synthesis of Linear Pyranocoumarins: Xanthoxyletin, 4-Methylxanthyletin, and 4-Phenylxanthyletin

Ahluwalia, Vindo Kumar,Bhat, Krishna,Prakash, Chandra,Bala, Shashi

, p. 1070 - 1072 (2007/10/02)

A convenient synthesis of linear pyranocoumarins (2H,8H-benzodipyran-2-ones), viz., xanthoxyletin, 4-methylxanthyletin and 4-phenylxanthyletin is described which uses blocking the 8-position of appropriate 7-hydroxycoumarin derivatives with iodine and 1,1-dimethyl-2-propynylation followed by cyclisation.

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