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3-Cyano-5-[[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy]benzonitrile is a chemical with a specific purpose. Lookchem provides you with multiple data and supplier information of this chemical.

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  • 3-Cyano-5-[[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy]benzonitrile

    Cas No: 473921-12-9

  • USD $ 1.9-2.9 / Gram

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  • 473921-12-9 Structure
  • Basic information

    1. Product Name: 3-Cyano-5-[[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy]benzonitrile
    2. Synonyms: Lersivirine(UK 453061);3-Cyano-5-[[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy]benzonitrile;UK 453061
    3. CAS NO:473921-12-9
    4. Molecular Formula: C17H18N4O2
    5. Molecular Weight: 310.35
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 473921-12-9.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 455.382 °C at 760 mmHg
    3. Flash Point: 229.207 °C
    4. Appearance: /
    5. Density: 1.19
    6. Refractive Index: N/A
    7. Storage Temp.: N/A
    8. Solubility: Soluble in DMSO
    9. PKA: 14.34±0.10(Predicted)
    10. CAS DataBase Reference: 3-Cyano-5-[[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy]benzonitrile(CAS DataBase Reference)
    11. NIST Chemistry Reference: 3-Cyano-5-[[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy]benzonitrile(473921-12-9)
    12. EPA Substance Registry System: 3-Cyano-5-[[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy]benzonitrile(473921-12-9)
  • 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: 473921-12-9(Hazardous Substances Data)

473921-12-9 Usage

Biological Activity

lersivirine (uk-453061) is a next-generation non-nucleoside reverse transcriptase inhibitor (nnrti)for human immunodeficincy virus (hiv) infection with ic50 value of 119 nm [1].hiv is a retro virus that causes hiv infection and acquired immunodeficiency syndrome (aids). it may infect vital cells of human immune system such as helper t cells and dendritic cells. hiv transcriptase plays an important role in the infection process. hiv carries a reverse transcriptase which can transcript single-stranded virus rna into double-stranded dna. when the virus anchor to the target cell surface, the reverse transcriptase will be injected into host cell, there it may complete the transcription. and the transcribed dna is able to integrate into host genome to complete infection and viral replication.lersivirine (uk-453061) is a nnrti with a unique resistance profile that exhibits potent antiretroviral activity against wild-type hiv and clinically relevant nnrti-resistant strains. when lersivirine was tested with a panel of isolated wild-type and drug-resistant hiv reverse transcriptase, it exhibited excellent inhibitory activity, which confirmed the high potency of it as the next-generation anti-hiv nnrti. the compound also has good aqueous solubility and formulation characteristics which enable further in vivo evaluation [2].mated crl:cd1 mice were administered 0, 150, 350, and 500 mg/kg lersivirine once daily by oral gavage on gestation days 6 to 17, followed by cesarean section on gestation day 18. the first 2 days of dosing for the high-dose group were done at 250 mg/kg to allow induction of hepatic metabolizing enzymes, after which the dose was increased to 500 mg/kg/day. exposure of lersivirine did not cause any increases in external, visceral, or skeletal malformation, which demonstrated lersivirine is not teratogenic in mice [3].

references

[1] mowbray c e et al. , pyrazole nnrtis 4: selection of uk-453,061 (lersivirine) as a development candidate. bioorg med chem lett. 2009, 19(20):5857-60.[2] davis j et al. , the effect of lersivirine, a next-generation nnrti, on the pharmacokinetics of midazolam and oral contraceptives in healthy subjects. eur j clin pharmacol. 2012, 68(11):1567-1572.[3] cappon g d et al. , developmental toxicity study of lersivirine in mice. birth defects res b dev reprod toxicol. 2012, 95(3):225-30.

Check Digit Verification of cas no

The CAS Registry Mumber 473921-12-9 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 4,7,3,9,2 and 1 respectively; the second part has 2 digits, 1 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 473921-12:
(8*4)+(7*7)+(6*3)+(5*9)+(4*2)+(3*1)+(2*1)+(1*2)=159
159 % 10 = 9
So 473921-12-9 is a valid CAS Registry Number.

473921-12-9Downstream Products

473921-12-9Relevant articles and documents

Mild palladium-catalyzed cyanation of (hetero)aryl halides and triflates in aqueous media

Cohen, Daniel T.,Buchwald, Stephen L.

, p. 202 - 205 (2015/01/30)

A mild, efficient, and low-temperature palladium-catalyzed cyanation of (hetero)aryl halides and triflates is reported. Previous palladium-catalyzed cyanations of (hetero)aryl halides have required higher temperatures to achieve good catalytic activity. This current reaction allows the cyanation of a general scope of (hetero)aryl halides and triflates at 2-5 mol % catalyst loadings with temperatures ranging from rt to 40 °C. This mild method was applied to the synthesis of lersivirine, a reverse transcriptase inhibitor.

PROCESS FOR THE PREPARATION OF LERSIVIRINE

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Page/Page column 3, (2013/05/09)

The present invention relates to a process for the preparation of lersivirine or a pharmaceutically acceptable salt thereof characterised in that the solvent comprises isopropyl acetate.

Pyrazole NNRTIs 4: Selection of UK-453,061 (lersivirine) as a Development Candidate

Mowbray, Charles E.,Burt, Catherine,Corbau, Romuald,Gayton, Simon,Hawes, Michael,Perros, Manos,Tran, Isabelle,Price, David A.,Quinton, Faye J.,Selby, Matthew D.,Stupple, Paul A.,Webster, Rob,Wood, Anthony

scheme or table, p. 5857 - 5860 (2010/09/03)

We prepared three discreet cohorts of potent non-nucleoside HIV reverse transcriptase inhibitors (NNRTIs) based on the recently reported 3-cyanophenoxypyrazole lead 3. Several of these compounds displayed very promising anti-HIV activity in vitro, safety,

Pyrazole derivatives

-

, (2008/06/13)

This invention relates to pyrazole derivatives of formula (I) or pharmaceutically acceptable salts, solvates or derivatives thereof, and to processes for the preparation thereof, intermediates used in their preparation of, compositions containing them and the uses of such derivatives. The compounds of the present invention bind to the enzyme reverse transcriptase and are modulators, especially inhibitors thereof. As such, the compounds of the present invention are useful in the treatment of a variety of disorders including those in which the inhibition of reverse transcriptase is implicated. Disorders of interest include those caused by Human Immunodificiency Virus (HIV) and genetically related retroviruses, such as Acquired Immune Deficiency Syndrome (AIDS).

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