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METHYL 4-(PYRROLIDIN-1-YLMETHYL)BENZOATE, with the molecular formula C16H19NO2, is a chemical compound known for its slightly fruity and floral odor. It is recognized for its ability to add a sweet and floral undertone to various products, making it a versatile ingredient in the creation of flavors and fragrances.

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  • 160598-45-8 Structure
  • Basic information

    1. Product Name: METHYL 4-(PYRROLIDIN-1-YLMETHYL)BENZOATE
    2. Synonyms: METHYL 4-(PYRROLIDIN-1-YLMETHYL)BENZOATE
    3. CAS NO:160598-45-8
    4. Molecular Formula: C13H17NO2
    5. Molecular Weight: 219.27958
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 160598-45-8.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 313°Cat760mmHg
    3. Flash Point: 116°C
    4. Appearance: /
    5. Density: 1.118g/cm3
    6. Vapor Pressure: 0.000511mmHg at 25°C
    7. Refractive Index: 1.555
    8. Storage Temp.: 2-8°C
    9. Solubility: N/A
    10. CAS DataBase Reference: METHYL 4-(PYRROLIDIN-1-YLMETHYL)BENZOATE(CAS DataBase Reference)
    11. NIST Chemistry Reference: METHYL 4-(PYRROLIDIN-1-YLMETHYL)BENZOATE(160598-45-8)
    12. EPA Substance Registry System: METHYL 4-(PYRROLIDIN-1-YLMETHYL)BENZOATE(160598-45-8)
  • 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: 160598-45-8(Hazardous Substances Data)

160598-45-8 Usage

Uses

Used in Food and Beverage Industry:
METHYL 4-(PYRROLIDIN-1-YLMETHYL)BENZOATE is used as a flavoring agent for adding a distinct sweet and floral note to food and beverages, enhancing their overall taste and aroma.
Used in Perfume and Personal Care Products Industry:
In the perfumery and personal care sector, METHYL 4-(PYRROLIDIN-1-YLMETHYL)BENZOATE is utilized as a fragrance component, contributing to the creation of scents with a slightly fruity and floral character, thus improving the sensory experience of these products.
Used in Pharmaceutical Synthesis:
METHYL 4-(PYRROLIDIN-1-YLMETHYL)BENZOATE also serves as a key ingredient in the synthesis of pharmaceuticals, playing a crucial role in the development of various organic compounds for medicinal purposes.
Regulatory Status:
METHYL 4-(PYRROLIDIN-1-YLMETHYL)BENZOATE is considered safe for use in regulated concentrations and has been generally recognized as safe for use in food by the Food and Drug Administration, ensuring its reliability and safety in the industries where it is applied.

Check Digit Verification of cas no

The CAS Registry Mumber 160598-45-8 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,6,0,5,9 and 8 respectively; the second part has 2 digits, 4 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 160598-45:
(8*1)+(7*6)+(6*0)+(5*5)+(4*9)+(3*8)+(2*4)+(1*5)=148
148 % 10 = 8
So 160598-45-8 is a valid CAS Registry Number.
InChI:InChI=1/C13H17NO2/c1-16-13(15)12-6-4-11(5-7-12)10-14-8-2-3-9-14/h4-7H,2-3,8-10H2,1H3

160598-45-8SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name METHYL 4-(PYRROLIDIN-1-YLMETHYL)BENZOATE

1.2 Other means of identification

Product number -
Other names methyl 4-(1-pyrrolidinylmethyl)benzoate

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:160598-45-8 SDS

160598-45-8Relevant articles and documents

Synthesis of N1-arylidene-N2-quinolyl- and N2-acrydinylhydrazones as potent antimalarial agents active against CQ-resistant P. falciparum strains

Gemma, Sandra,Kukreja, Gagan,Fattorusso, Caterina,Persico, Marco,Romano, Maria P.,Altarelli, Maria,Savini, Luisa,Campiani, Giuseppe,Fattorusso, Ernesto,Basilico, Nicoletta,Taramelli, Donatella,Yardley, Vanessa,Butini, Stefania

, p. 5384 - 5388 (2006)

A series of N1-arylidene-N2-quinolyl- and N2-acrydinylhydrazones were synthesized and tested for their antimalarial properties. These compounds showed remarkable anti-plasmodial activity in vitro especially against chloroquine-resistant strains. Their pot

New acyl derivatives of 3-aminofurazanes and their antiplasmodial activities

Dolensky, Johanna,Hermann, Theresa,Hochegger, Patrick,Kaiser, Marcel,M?ser, Pascal,Saf, Robert,Seebacher, Werner,Weis, Robert

, (2021/05/24)

An N-acylated furazan-3-amine of a Medicines for Malaria Venture (MMV) project has shown activity against different strains of Plasmodium falciparum. Seventeen new derivatives were prepared and tested in vitro for their activities against blood stages of two strains of Plasmodium falciparum. Several structure–activity relationships were revealed. The activity strongly depended on the nature of the acyl moiety. Only benzamides showed promising activity. The substitution pattern of their phenyl ring affected the activity and the cytotoxicity of compounds. In addition, physicochemical parameters were calculated (log P, log D, ligand efficiency) or determined experimentally (permeability) via a PAMPA. The N-(4-(3,4-diethoxyphenyl)-1,2,5-oxadiazol-3-yl)-3(trifluoromethyl)benzamide possessed good physicochemical properties and showed high antiplasmodial activity against a chloroquine-sensitive strain (IC50 (NF54) = 0.019 μM) and even higher antiplasmodial activity against a multiresistant strain (IC50 (K1 ) = 0.007 μM). Compared to the MMV compound, the permeability and the activity against the multiresistant strain were improved.

Brain Penetrable Histone Deacetylase 6 Inhibitor SW-100 Ameliorates Memory and Learning Impairments in a Mouse Model of Fragile X Syndrome

Kozikowski, Alan P.,Shen, Sida,Pardo, Marta,Tavares, Maurício T.,Szarics, Dora,Benoy, Veronick,Zimprich, Chad A.,Kutil, Zsófia,Zhang, Guiping,Ba?inka, Cyril,Robers, Matthew B.,Van Den Bosch, Ludo,Eubanks, James H.,Jope, Richard S.

, p. 1679 - 1695 (2019/01/04)

Disease-modifying therapies are needed for Fragile X Syndrome (FXS), as at present there are no effective treatments or cures. Herein, we report on a tetrahydroquinoline-based selective histone deacetylase 6 (HDAC6) inhibitor SW-100, its pharmacological a

Direct Catalytic Reductive N-Alkylation of Amines with Carboxylic Acids: Chemoselective Enamine Formation and further Functionalizations

Trillo, Paz,Adolfsson, Hans

, p. 7588 - 7595 (2019/08/20)

Direct reductive N-alkylation of secondary amines with carboxylic acids using molybdenum hexacarbonyl (5 mol %) as catalyst and diethoxymethylsilane as reducing agent generate enamines in a straightforward fashion in high yields. The formed enamines are without the need for isolation or purification further reacted with trimethylsilyl cyanide in the same reaction flask to yield α-amino nitriles in good yields. In the optimized reaction conditions equimolar amounts of carboxylic acid and amine are reacted under neat conditions, and a catalytic amount of trifluoroethanol (0.1 mol %) is added along with TMSCN for the cyanation step. The reductive N-alkylation reaction is demonstrated to be highly chemoselective, tolerating a multitude of different functional groups present in the starting carboxylic acids and amines. The reaction is scalable and the generated α-amino nitriles are converted to other useful compounds, e.g., α-amino acids or amino-tetrazoles. In addition, the intermediate enamines are further transformed into triazolines, sulfonylformamidines, pyrimidinediones, and TMS-propargylamines, respectively, in high yields under mild reaction conditions. Benzoic acids react with secondary amines under similar conditions to give tertiary amines in high yields, and using this methodology, the biologically active compound Piribedil was isolated in 80% yield in a direct one-pot reaction setup.

Photoredox-catalyzed Direct Reductive Amination of Aldehydes without an External Hydrogen/Hydride Source

Alam, Rauful,Molander, Gary A.

supporting information, p. 2680 - 2684 (2018/05/22)

The direct reductive amination of aromatic aldehydes has been realized using a photocatalyst under visible light irradiation. The single electron oxidation of an in situ formed aminal species generates the putative α-amino radical that eventually delivers the reductive amination product. This method is operationally simple, highly selective, and functional group tolerant, which allows the direct synthesis of benzylic amines by a unique mechanistic pathway.

OXABOROLE ESTERS AND USES THEREOF

-

Page/Page column 91, (2017/12/05)

The present invention provides oxaborole ester compounds and compositions thereof which are useful to treat diseases associated with parasites, such as Chagas Disease and African Animal Trypanosomosis.

tert-Butoxy-Radical-Promoted α-Arylation of Alkylamines with Aryl Halides

Ueno, Ryota,Ikeda, Yuko,Shirakawa, Eiji

supporting information, p. 4188 - 4193 (2017/08/07)

In the presence of a tert-butoxy radical precursor, the reaction of alkylamines with aryl halides was found to give α-arylated alkylamines through homolytic aromatic substitution of the halogen atoms.

PYRROLO AND PYRAZOLOPYRIMIDINES AS UBIQUITIN-SPECIFIC PROTEASE 7 INHIBITORS

-

Paragraph 2097; 2098, (2016/08/03)

The invention relates to inhibitors of USP7 inhibitors useful in the treatment of cancers, neurodegenerative diseases, immunological disorders, inflammatory disorders, cardiovascular diseases, ischemic diseases, viral infections and diseases, and bacterial infections and diseases, having the Formula: where m, n, X1, X2, R1-R5, R5′ and R6 are described herein.

Combination of 4-anilinoquinazoline, arylurea and tertiary amine moiety to discover novel anticancer agents

Zuo, Sai-Jie,Zhang, Sai,Mao, Shuai,Xie, Xiao-Xiao,Xiao, Xue,Xin, Min-Hnag,Xuan, Wei,He, Yuan-Yuan,Cao, Yong-Xiao,Zhang, San-Qi

, p. 179 - 190 (2015/12/31)

In present study, 4-anilinoquinazolines scaffold, arylurea and tertiary amine moiety were combined to design, synthesize gefitinib analogs and discover novel anticancer agents. A series of 4-anilinoquinazoline derivatives (1, 2, 3 and 4) bearing arylurea and tertiary amine moiety at its 6-position were synthesized. Their antiproliferative activities in vitro were evaluated via MTT assay against A431 cell and A549 cell. The SAR of the title compounds was discussed. The compounds 2d, 2i and 2j with potent antiproliferative activities were evaluated their inhibitory activity against EGFR-TK. Compound 2j displayed potent inhibitory activity against EGFR-TK. In addition, compound 2j, at 50 mg/kg, can completely inhibit cancer growth in established nude mouse A549 xenograft model in vivo. These results suggest that the 4-anilinoquinazoline derivatives bearing diarylurea and tertiary amino moiety at its 6-position can serve as anticancer agents and EGFR inhibitors.

Benzoic acid derivatives with improved antifungal activity: Design, synthesis, structure-activity relationship (SAR) and CYP53 docking studies

Berne, Sabina,Kova?i?, Lidija,Sova, Matej,Kra?evec, Nada,Gobec, Stanislav,Kri?aj, Igor,Komel, Radovan

, p. 4264 - 4276 (2015/08/03)

Previously, we identified CYP53 as a fungal-specific target of natural phenolic antifungal compounds and discovered several inhibitors with antifungal properties. In this study, we performed similarity-based virtual screening and synthesis to obtain benzo

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