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4-(4-Boc-piperazin-1-yl)-3-fluoroaniline is a chemical compound with the molecular formula C16H22FN3O2, belonging to the class of piperazine and aniline derivatives. It features a tert-butyloxycarbonyl (Boc) protecting group on the piperazine ring and a fluoro substituent on the aniline ring, which enhances its reactivity and selectivity in organic synthesis. 4-(4-Boc-piperazin-1-yl)-3-fluoroaniline is widely used as a building block in medicinal chemistry for the synthesis of pharmaceutical compounds, particularly in the development of antipsychotic and antidepressant medications.

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  • 1-Piperazinecarboxylicacid, 4-(4-amino-2-fluorophenyl)-, 1,1-dimethylethyl ester

    Cas No: 154590-35-9

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  • 154590-35-9 Structure
  • Basic information

    1. Product Name: 4-(4-Boc-piperazin-1-yl)-3-fluoroaniline
    2. Synonyms: 4-(4-Boc-piperazin-1-yl)-3-fluoroaniline;4-(4-Amino-2-fluoro-phenyl)-piperazine-1-carboxylic acid tert-butyl ester;4-(4-Amino-2-fluorophenyl)-1-Boc-piperazine;3-Fluoro-4-[4-(Boc-amino)piperidino]aniline
    3. CAS NO:154590-35-9
    4. Molecular Formula: C15H22FN3O2
    5. Molecular Weight: 295.36
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 154590-35-9.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 439.626 °C at 760 mmHg
    3. Flash Point: 219.678 °C
    4. Appearance: /
    5. Density: 1.198 g/cm3
    6. Vapor Pressure: 6.28E-08mmHg at 25°C
    7. Refractive Index: 1.554
    8. Storage Temp.: 2-8°C(protect from light)
    9. Solubility: N/A
    10. PKA: 6.67±0.10(Predicted)
    11. CAS DataBase Reference: 4-(4-Boc-piperazin-1-yl)-3-fluoroaniline(CAS DataBase Reference)
    12. NIST Chemistry Reference: 4-(4-Boc-piperazin-1-yl)-3-fluoroaniline(154590-35-9)
    13. EPA Substance Registry System: 4-(4-Boc-piperazin-1-yl)-3-fluoroaniline(154590-35-9)
  • 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: 154590-35-9(Hazardous Substances Data)

154590-35-9 Usage

Uses

Used in Pharmaceutical Industry:
4-(4-Boc-piperazin-1-yl)-3-fluoroaniline is used as a building block for the synthesis of various pharmaceutical compounds due to its unique structural features and reactivity. The Boc protecting group allows for controlled reactions, while the fluoro substituent on the aniline ring contributes to the development of fluorine-containing drug molecules, which often exhibit improved pharmacokinetic and pharmacodynamic properties.
Used in Drug Discovery and Development:
4-(4-Boc-piperazin-1-yl)-3-fluoroaniline is employed as a key intermediate in the development of new drug candidates, particularly in the field of antipsychotic and antidepressant medications. Its unique structure and functional groups enable the design and synthesis of novel compounds with potential therapeutic benefits, offering new treatment options for patients suffering from mental health disorders.

Check Digit Verification of cas no

The CAS Registry Mumber 154590-35-9 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,5,4,5,9 and 0 respectively; the second part has 2 digits, 3 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 154590-35:
(8*1)+(7*5)+(6*4)+(5*5)+(4*9)+(3*0)+(2*3)+(1*5)=139
139 % 10 = 9
So 154590-35-9 is a valid CAS Registry Number.
InChI:InChI=1/C15H22FN3O2/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-5-4-11(17)10-12(13)16/h4-5,10H,6-9,17H2,1-3H3

154590-35-9SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 13, 2017

Revision Date: Aug 13, 2017

1.Identification

1.1 GHS Product identifier

Product name tert-Butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate

1.2 Other means of identification

Product number -
Other names tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate

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:154590-35-9 SDS

154590-35-9Relevant articles and documents

Indazole formamide compound as well as preparation method and application thereof

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, (2021/02/16)

The invention belongs to the field of chemical medicines, and particularly relates to an indazole formamide compound as well as a preparation method and application thereof. The invention provides anindazole carboxamide compound or a pharmaceutically acce

COMPOUNDS FOR TARGETED DEGRADATION OF BRD9

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, (2021/09/11)

BRD9 protein degradation compounds or pharmaceutically acceptable salts thereof are provided for the treatment of disorders mediated by BRD9, including but not limited to abnormal cellular proliferation.

Discovery of benzo[d]oxazole derivatives as the potent type-I FLT3-ITD inhibitors

Bao, Jiyin,Liu, Haichun,Zhi, Yanle,Yang, Wenqianzi,Zhang, Jiawei,Lu, Tao,Wang, Yue,Lu, Shuai

, (2019/09/30)

Fms-like tyrosine kinase 3 (FLT3) has been considered as a potential drug target for the treatment of acute myeloid leukemia (AML), because of its high and aberrant expression in AML patients, especially the patients with FLT3-ITD mutation. Initiating from a hit compound (IC50: 500 nM against FLT3-ITD), a series of compounds were designed and synthesized based on benzo[d]oxazole-2-amine scaffold to discover new potent FLT3-ITD inhibitors. During the medicinal chemistry works, flexible molecular docking was used to provide design rationale and study the binding modes of the target compounds. Through the mixed SAR exploration based on the enzymatic and cellular activities, compound T24 was identified with potent FLT3-ITD inhibitory (IC50: 0.41 nM) and anti-proliferative (IC50: 0.037 μM against MV4-11 cells) activities. And the binding mode of T24 with “DFG-in” FLT3 was simulated by a 20-ns molecular dynamics run, providing some insights into further medicinal chemistry efforts toward novel FLT3 inhibitors in AML therapy.

Discovery of Potent and Orally Effective Dual Janus Kinase 2/FLT3 Inhibitors for the Treatment of Acute Myelogenous Leukemia and Myeloproliferative Neoplasms

Yang, Tao,Hu, Mengshi,Qi, Wenyan,Yang, Zhuang,Tang, Minghai,He, Jun,Chen, Yong,Bai, Peng,Yuan, Xue,Zhang, Chufeng,Liu, Kongjun,Lu, Yulin,Xiang, Mingli,Chen, Lijuan

, p. 10305 - 10320 (2019/11/19)

Herein, we describe the design, synthesis, and structure-activity relationships of a series of unique 4-(1H-pyrazol-4-yl)-pyrimidin-2-amine derivatives that selectively inhibit Janus kinase 2 (JAK2) and FLT3 kinases. These screening cascades revealed that 18e was a preferred compound, with IC50 values of 0.7 and 4 nM for JAK2 and FLT3, respectively. Moreover, 18e was a potent JAK2 inhibitor with 37-fold and 56-fold selectivity over JAK1 and JAK3, respectively, and possessed an excellent selectivity profile over the other 100 representative kinases. In a series of cytokine-stimulated cell-based assays, 18e exhibited a higher JAK2 selectivity over other JAK isoforms. The oral administration of 60 mg/kg of 18e could significantly inhibit tumor growth, with a tumor growth inhibition rate of 93 and 85% in MV4-11 and SET-2 xenograft models, respectively. Additionally, 18e showed an excellent bioavailability (F = 58%), a suitable half-life time (T1/2 = 4.1 h), a satisfactory metabolic stability, and a weak CYP3A4 inhibitory activity, suggesting that 18e might be a potential drug candidate for JAK2-driven myeloproliferative neoplasms and FLT3-internal tandem duplication-driven acute myelogenous leukemia.

RETRACTED ARTICLE: Design, synthesis of novel oxazolidino-amides/sulfonamides conjugates and their impact on antibacterial activity

Bharath, Yarlagadda,Alugubelli, Gopi Reddy,Sreenivasulu, Reddymasu,Rao, Mandava. V. Basaveswara

, p. 457 - 468 (2018/02/09)

Abstract: In view of generating new compounds for future drug development, we have synthesized oxazolidinones library of aryl amides and aryl sulfonamide derivatives. These compounds were screened in vitro against panel of susceptible and resistant Gram-p

Oxazolidinone compound containing piperazine hydrazone structure

-

, (2017/09/02)

The invention discloses an oxazolidinone compound containing a piperazine hydrazone structure. The oxazolidinone compound comprises a compound shown as a general formula (I), or stereisomer thereof, or pharmaceutically-acceptable salt thereof, or solvate thereof or prodrug thereof, wherein R1 is hydrogen, fluorine, chlorine or trifluoromethyl, R2 is -NHCOCH3 or -OH, R3 is Ar which is C5-C10 aryl substituted by any 1-3 R4 and heteroaryl, and R4 is hydrogen, hydroxyl, halogen, nitro, amino, cyan, C1-C6 alkyl, C1-C6 alkoxy, C1-C6 alkyl substituted by hydroxyl, amino or halogen, C1-C6 alkoxy substituted by hydroxyl, amino or halogen, amino substituted by mono- or bi-(C1-C6 alkyl), C1-C6 alkyl amido, free, salty, esterified and amidated hydroxyl, C1-C6 alkyl sulfinyl, C1-C6 alkyl sulfonyl, C1-C6 alkyl acyl and carbamoyl. The oxazolidinone compound can be used for preparing drug for treating microbial infection.

Synthesis and biological evaluation of novel 5-(hydroxamic acid)methyl oxazolidinone derivatives

Phillips, Oludotun A.,D'Silva, Roselyn,Bahta, Teklu O.,Sharaf, Leyla H.,Udo, Edet E.,Benov, Ludmil,Eric Walters

, p. 120 - 131 (2015/11/24)

Research activities on the oxazolidinone antibacterial class of compounds continue to focus on developing newer derivatives with improved potency, broad-spectrum activity and safety profiles superior to linezolid. Among the safety concerns with the oxazolidinone antibacterial agents is inhibition of monoamine oxidases (MAO) resulting from their structural similarity with toloxatone, a known MAO inhibitor. Diverse substitution patterns at the C-5 position of the oxazolidinone ring have been shown to significantly affect both antibacterial activity and MAO inhibition to varying degrees. Also, the antibacterial activity of compounds containing iron-chelating functionalities, such as the hydroxamic acids, 8-hydroxyquinolines and catechols have been correlated to their ability to alter iron intake and/or metabolism. Hence a series of novel 5-(hydroxamic acid)methyl oxazolidinone derivatives were synthesized and evaluated for their antibacterial and MAO-A and -B inhibitory activities. The compounds were devoid of significant antibacterial activity but most demonstrated moderate MAO-A and -B inhibitory activities. Computer modeling studies revealed that the lack of potent antibacterial activity was due to significant steric interaction between the hydroxamic acid N-OH oxygen atom and one of the G2540 5′-phosphate oxygen atoms at the bacterial ribosomal binding site. Therefore, the replacement of the 5-acetamidomethyl group of linezolid with the 5-(N-hydroxyacetamido)methyl group present in the hydroxamic acid oxazolidinone derivatives was concluded to be detrimental to antibacterial activity. Furthermore, the 5-(hydroxamic acid)methyl oxazolidinone derivatives were also less active as MAO-A and -B inhibitors compared with linezolid and the selective inhibitors clorgyline and pargyline. In general, the 5-(hydroxamic acid)methyl oxazolidinone derivatives demonstrated moderate but selective MAO-B inhibitory activity.

Design, synthesis and antitubercular evaluation of novel series of N-[4-(piperazin-1-yl)phenyl]cinnamamide derivatives

Patel, Kavitkumar N.,Telvekar, Vikas N.

, p. 43 - 56 (2014/03/21)

The analogs of N-[4-(piperazin-1-yl)phenyl]cinnamamide were designed and synthesized by molecular hybridization approach in which part C of the designed molecule was linked through amide and carbamate functionality that improves the physicochemical properties and govern the pharmacokinetic and pharmacodynamic behavior. The systematic modification was done around the Part C to explore the structure activity relationship of antitubercular cinnamamide. All 52 compounds were evaluated for its antitubercular activity against Mycobacterium tuberculosis (M. tb) using Resazurin microtitre plate assay (REMA). Compound 11g with trifluoromethyl substitution exhibited good antitubercular activity of 3.125 μg/ml. The synthesized N-[4-(piperazin-1-yl)phenyl]cinnamamide derivatives showed promising activity against M. tb.

SUBSTITUTED PYRIDOPYRAZINES AS NOVEL SYK INHIBITORS

-

, (2014/05/08)

Provided are pyridopyrazine compounds of formula (1), pharmaceutical compositions thereof and methods of use therefore, wherein R1, R2, R3, R4 and m are as defined in the specification.

BORON CONTAINING SMALL MOLECULES

-

, (2011/04/24)

This invention provides, among other things, novel compounds useful for treating bacterial infections, pharmaceutical compositions containing such compounds, as well as combinations of these compounds with at least one additional therapeutically effective agent.

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