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5-TERT-BUTYL METHYLISOPHTHALATE is a colorless liquid ester compound with a faint odor, insoluble in water, and stable under normal conditions with low volatility. It is commonly used as a plasticizer in the manufacturing of various plastic products to enhance their flexibility, durability, and resistance to high temperatures.

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  • 161796-10-7 Structure
  • Basic information

    1. Product Name: 5-TERT-BUTYL METHYLISOPHTHALATE
    2. Synonyms: CHEMPACIFIC 41251;METHYL 5-TERT-BUTYL-ISOPHTHALATE DIESTER;5-BROMO-1,3-BENZENEDICARBOXYLIC ACID MONOMETHYL ESTER;3-BROMO-5-(METHOXYCARBONYL)BENZOIC ACID;5-TERT-BUTYLBENZENE-1,3-BIS-METHYL CARBOXYLATE;5-TERT-BUTYL METHYLISOPHTHALATE;5-BROMOISOPHTHALIC ACID MONOMETHYL ESTER;3-TERT-BUTYL METHYLISOPHTHALATE
    3. CAS NO:161796-10-7
    4. Molecular Formula: C9H7BrO4
    5. Molecular Weight: 250.29
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 161796-10-7.mol
  • Chemical Properties

    1. Melting Point: 191-193 °C
    2. Boiling Point: 385.271 °C at 760 mmHg
    3. Flash Point: 186.806 °C
    4. Appearance: /
    5. Density: 1.66g/cm3
    6. Refractive Index: N/A
    7. Storage Temp.: Sealed in dry,Room Temperature
    8. Solubility: N/A
    9. PKA: 3.44±0.10(Predicted)
    10. CAS DataBase Reference: 5-TERT-BUTYL METHYLISOPHTHALATE(CAS DataBase Reference)
    11. NIST Chemistry Reference: 5-TERT-BUTYL METHYLISOPHTHALATE(161796-10-7)
    12. EPA Substance Registry System: 5-TERT-BUTYL METHYLISOPHTHALATE(161796-10-7)
  • 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: 161796-10-7(Hazardous Substances Data)

161796-10-7 Usage

Uses

Used in Plastics Industry:
5-TERT-BUTYL METHYLISOPHTHALATE is used as a plasticizer for improving the flexibility, durability, and high-temperature resistance of various plastic products such as films and sheets.
However, it is important to note that prolonged exposure to 5-TERT-BUTYL METHYLISOPHTHALATE may cause skin and eye irritation, and inhalation of its vapors may lead to respiratory irritation. Therefore, adequate safety measures should be taken when handling this chemical to ensure the well-being of workers and the environment.

Check Digit Verification of cas no

The CAS Registry Mumber 161796-10-7 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,6,1,7,9 and 6 respectively; the second part has 2 digits, 1 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 161796-10:
(8*1)+(7*6)+(6*1)+(5*7)+(4*9)+(3*6)+(2*1)+(1*0)=147
147 % 10 = 7
So 161796-10-7 is a valid CAS Registry Number.

161796-10-7SDS

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 3-Bromo-5-(methoxycarbonyl)benzoic acid

1.2 Other means of identification

Product number -
Other names 3-bromo-5-methoxycarbonylbenzoic acid

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:161796-10-7 SDS

161796-10-7Relevant articles and documents

Photo-induced deep aerobic oxidation of alkyl aromatics

Wang, Chang-Cheng,Zhang, Guo-Xiang,Zuo, Zhi-Wei,Zeng, Rong,Zhai, Dan-Dan,Liu, Feng,Shi, Zhang-Jie

, p. 1487 - 1492 (2021/07/10)

Oxidation is a major chemical process to produce oxygenated chemicals in both nature and the chemical industry. Presently, the industrial manufacture of benzoic acids and benzene polycarboxylic acids (BPCAs) is mainly based on the deep oxidation of polyalkyl benzene, which is somewhat suffering from environmental and economical disadvantage due to the formation of ozone-depleting MeBr and corrosion hazards of production equipment. In this report, photo-induced deep aerobic oxidation of (poly)alkyl benzene to benzene (poly)carboxylic acids was developed. CeCl3 was proved to be an efficient HAT (hydrogen atom transfer) catalyst in the presence of alcohol as both hydrogen and electron shuttle. Dioxygen (O2) was found as a sole terminal oxidant. In most cases, pure products were easily isolated by simple filtration, implying large-scale implementation advantages. The reaction provides an ideal protocol to produce valuable fine chemicals from naturally abundant petroleum feedstocks. [Figure not available: see fulltext.].

Exploration of Alternative Scaffolds for P2Y14Receptor Antagonists Containing a Biaryl Core

Jung, Young-Hwan,Yu, Jinha,Wen, Zhiwei,Salmaso, Veronica,Karcz, Tadeusz P.,Phung, Ngan B.,Chen, Zhoumou,Duca, Sierra,Bennett, John M.,Dudas, Steven,Salvemini, Daniela,Gao, Zhan-Guo,Cook, Donald N.,Jacobson, Kenneth A.

, p. 9563 - 9589 (2020/09/02)

Various heteroaryl and bicyclo-aliphatic analogues of zwitterionic biaryl P2Y14 receptor (P2Y14R) antagonists were synthesized, and affinity was measured in P2Y14R-expressing Chinese hamster ovary cells by flow cytometry. Given this series' low water solubility, various polyethylene glycol derivatives of the distally binding piperidin-4-yl moiety of moderate affinity were synthesized. Rotation of previously identified 1,2,3-triazole attached to the central m-benzoic acid core (25) provided moderate affinity but not indole and benzimidazole substitution of the aryl-triazole. The corresponding P2Y14R region is predicted by homology modeling as a deep, sterically limited hydrophobic pocket, with the outward pointing piperidine moiety being the most flexible. Bicyclic-substituted piperidine ring derivatives of naphthalene antagonist 1, e.g., quinuclidine 17 (MRS4608, IC50 ≈ 20 nM at hP2Y14R/mP2Y14R), or of triazole 2, preserved affinity. Potent antagonists 1, 7a, 17, and 23 (10 mg/kg) protected in an ovalbumin/Aspergillus mouse asthma model, and PEG conjugate 12 reduced chronic pain. Thus, we expanded P2Y14R antagonist structure-activity relationship, introducing diverse physical-chemical properties.

Peptidomimetic plasmepsin inhibitors with potent anti-malarial activity and selectivity against cathepsin D

Zogota, Rimants,Kinena, Linda,Withers-Martinez, Chrislaine,Blackman, Michael J.,Bobrovs, Raitis,Pantelejevs, Teodors,Kanepe-Lapsa, Iveta,Ozola, Vita,Jaudzems, Kristaps,Suna, Edgars,Jirgensons, Aigars

supporting information, p. 344 - 352 (2018/12/11)

Following up the open initiative of anti-malarial drug discovery, a GlaxoSmithKline (GSK) phenotypic screening hit was developed to generate hydroxyethylamine based plasmepsin (Plm) inhibitors exhibiting growth inhibition of the malaria parasite Plasmodium falciparum at nanomolar concentrations. Lead optimization studies were performed with the aim of improving Plm inhibition selectivity versus the related human aspartic protease cathepsin D (Cat D). Optimization studies were performed using Plm IV as a readily accessible model protein, the inhibition of which correlates with anti-malarial activity. Guided by sequence alignment of Plms and Cat D, selectivity-inducing structural motifs were modified in the S3 and S4 sub-pocket occupying substituents of the hydroxyethylamine inhibitors. This resulted in potent anti-malarials with an up to 50-fold Plm IV/Cat D selectivity factor. More detailed investigation of the mechanism of action of the selected compounds revealed that they inhibit maturation of the P. falciparum subtilisin-like protease SUB1, and also inhibit parasite egress from erythrocytes. Our results indicate that the anti-malarial activity of the compounds is linked to inhibition of the SUB1 maturase plasmepsin subtype Plm X.

HETEROCYCLIC P2Y14 RECEPTOR ANTAGONISTS

-

, (2019/08/29)

Disclosed are compounds of formulas (I)-(IX) for treating or preventing a disease or disorder responsive to antagonism of a P2Y14R receptor agonist in a mammal in need thereof, wherein R1-R8, X, Y, Z, X', Y', Z', and A are

HYDROXY FORMAMIDE DERIVATIVES AND THEIR USE

-

Page/Page column 216, (2017/01/26)

Disclosed are compounds having the formula: (I) wherein R1, R2 and R3 are as defined herein, and methods of making and using the same, including use as inhibitors of BMP1, TLL1 and/or TLL2 and in treatment of diseases associated with BMP1, TLL1 and/or TLL2 activity.

Biphenyl Pyridazinone Derivatives as Inhaled PDE4 Inhibitors: Structural Biology and Structure-Activity Relationships

Gràcia, Jordi,Buil, Maria Antonia,Castro, Jordi,Eichhorn, Peter,Ferrer, Manel,Gavaldà, Amadeu,Hernández, Bego?a,Segarra, Victor,Lehner, Martin D.,Moreno, Imma,Pagès, Lluís,Roberts, Richard S.,Serrat, Jordi,Sevilla, Sara,Taltavull, Joan,Andrés, Miriam,Cabedo, Judit,Vilella, Dolors,Calama, Elena,Carcasona, Carla,Miralpeix, Montserrat

, p. 10479 - 10497 (2016/12/16)

Cyclic nucleotide cAMP is a ubiquitous secondary messenger involved in a plethora of cellular responses to biological agents involving activation of adenylyl cyclase. Its intracellular levels are tightly controlled by a family of cyclic nucleotide degrading enzymes, the PDEs. In recent years, cyclic nucleotide phosphodiesterase type 4 (PDE4) has aroused scientific attention as a suitable target for anti-inflammatory therapy in respiratory diseases, particularly in the management of asthma and COPD. Here we describe our efforts to discover novel, highly potent inhaled inhibitors of PDE4. Through structure based design, with the inclusion of a variety of functional groups and physicochemical profiles in order to occupy the solvent-filled pocket of the PDE4 enzyme, we modified the structure of our oral PDE4 inhibitors to reach compounds down to picomolar enzymatic potencies while at the same time tackling successfully an uncovered selectivity issue with the adenosine receptors. In vitro potencies were demonstrated in a rat lung neutrophilia model by administration of a suspension with a Penn-Century MicroSprayer Aerosolizer.

COMPOUNDS AND METHODS for the inhibition of HDAC

-

Paragraph 0343-0344, (2015/11/24)

Disclosed are compounds having the formula: wherein X1, X2, X3, R1, R2, R3, R4, Y, A, Z, L and n are as defined herein, and methods of making and using the same.

ANILINE DERIVATIVES,THEIR PREPARATION AND THEIR THERAPEUTIC APPLICATION

-

, (2013/03/28)

The present invention relates to aniline derivatives, to their preparation and to their therapeutic application.

3-(5-Amino-6-oxo-1,6-dihydropyridazin-3-yl)-biphenyl derivatives as PDE4 inhibitors

-

Page/Page column 34, (2012/01/03)

New pyridazin-3(2H)-one derivatives having the chemical structure of formula (I) are disclosed; as well as process for their preparation, pharmaceutical compositions comprising them and their use in therapy as inhibitors of the phosphodiesterase IV (PDE4).

ASPARTYL PROTEASE INHIBITORS

-

Page/Page column 66, (2010/04/28)

A compound of formula (I): N-oxides, addition salts, quaternary amines metal complexes stereochemically isomeric forms and metabolites thereof, wherein A is CR1 or N; D is H, C1-C6alkyl, C2-C6alkenyl,

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