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6-Bromo-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester is a chemical compound that belongs to the class of isoquinoline carboxylic acid esters. It is characterized by the presence of a bromine atom at the 6-position, a dihydro-1H-isoquinoline core, and a tert-butyl ester group. 6-BROMO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER is known for its potential applications in the synthesis of pharmaceuticals and organic compounds, as well as its potential biological activities, making it a valuable building block in organic and medicinal chemistry.

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  • 2(1H)-Isoquinolinecarboxylicacid, 6-bromo-3,4-dihydro-, 1,1-dimethylethyl ester

    Cas No: 893566-74-0

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  • 893566-74-0 Structure
  • Basic information

    1. Product Name: 6-BROMO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
    2. Synonyms: 6-BROMO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER;tert-butyl 6-broMo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate;2-Boc-6-bromo-3,4-dihydro-1H-isoquinoline;tert-Butyl 6-bromo-3,4-dihydroisoquinoline-2(1H);6-bromo-2-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline;2-Boc-6-bromo-1,2,3,4-tetrahydroisoquinoline
    3. CAS NO:893566-74-0
    4. Molecular Formula: C14H18BrNO2
    5. Molecular Weight: 312.21
    6. EINECS: N/A
    7. Product Categories: CHIRAL CHEMICALS
    8. Mol File: 893566-74-0.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 374.2 °C at 760 mmHg
    3. Flash Point: 180.1 °C
    4. Appearance: /
    5. Density: 1.353g/cm3
    6. Vapor Pressure: 8.48E-06mmHg at 25°C
    7. Refractive Index: 1.559
    8. Storage Temp.: 2-8°C
    9. Solubility: N/A
    10. PKA: -1.56±0.20(Predicted)
    11. CAS DataBase Reference: 6-BROMO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER(CAS DataBase Reference)
    12. NIST Chemistry Reference: 6-BROMO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER(893566-74-0)
    13. EPA Substance Registry System: 6-BROMO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER(893566-74-0)
  • 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: 893566-74-0(Hazardous Substances Data)

893566-74-0 Usage

Uses

Used in Pharmaceutical Synthesis:
6-Bromo-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester is used as a key intermediate in the synthesis of various pharmaceuticals. The tert-butyl ester group provides protection and stability to the carboxylic acid functionality, facilitating the synthesis of complex molecules with desired therapeutic properties.
Used in Organic Chemistry:
In the field of organic chemistry, 6-Bromo-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester serves as a versatile building block for the synthesis of a wide range of organic compounds. Its unique structure allows for various chemical reactions and modifications, enabling the creation of novel molecules with potential applications in various industries.
Used in Medicinal Chemistry:
6-Bromo-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester has been studied for its potential biological activities, making it a promising candidate for drug discovery and development. Its ability to modulate various biological pathways and target specific receptors can lead to the development of new therapeutic agents for the treatment of various diseases and conditions.
Used in Agricultural Chemistry:
6-Bromo-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester may also find applications in agricultural chemistry, where it can be used in the development of new agrochemicals, such as pesticides or herbicides. Its unique structure and potential biological activities can contribute to the creation of more effective and environmentally friendly solutions for crop protection.

Check Digit Verification of cas no

The CAS Registry Mumber 893566-74-0 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 8,9,3,5,6 and 6 respectively; the second part has 2 digits, 7 and 4 respectively.
Calculate Digit Verification of CAS Registry Number 893566-74:
(8*8)+(7*9)+(6*3)+(5*5)+(4*6)+(3*6)+(2*7)+(1*4)=230
230 % 10 = 0
So 893566-74-0 is a valid CAS Registry Number.
InChI:InChI=1/C14H18BrNO2/c1-14(2,3)18-13(17)16-7-6-10-8-12(15)5-4-11(10)9-16/h4-5,8H,6-7,9H2,1-3H3

893566-74-0SDS

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 tert-Butyl 6-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate

1.2 Other means of identification

Product number -
Other names tert-butyl 6-bromo-3,4-dihydro-1H-isoquinoline-2-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:893566-74-0 SDS

893566-74-0Relevant articles and documents

Discovery of HDAC6-Selective Inhibitor NN-390 with in Vitro Efficacy in Group 3 Medulloblastoma

Nawar, Nabanita,Bukhari, Shazreh,Adile, Ashley A.,Suk, Yujin,Manaswiyoungkul, Pimyupa,Toutah, Krimo,Olaoye, Olasunkanmi O.,Raouf, Yasir S.,Sedighi, Abootaleb,Garcha, Harsimran Kaur,Hassan, Muhammad Murtaza,Gwynne, William,Israelian, Johan,Radu, Tudor B.,Geletu, Mulu,Abdeldayem, Ayah,Gawel, Justyna M.,Cabral, Aaron D.,Venugopal, Chitra,De Araujo, Elvin D.,Singh, Sheila K.,Gunning, Patrick T.

, p. 3193 - 3217 (2022/02/16)

Histone deacetylase 6 (HDAC6) has been targeted in clinical studies for anticancer effects due to its role in oncogenic transformation and metastasis. Through a second-generation structure–activity relationship (SAR) study, the design, and biological eval

Ligand-based rational design, synthesis and evaluation of novel potential chemical chaperones for opsin

Bassetto, Marcella,Brancale, Andrea,Pasqualetto, Gaia,Pileggi, Elisa,Rozanowska, Malgorzata,Schepelmann, Martin,Varricchio, Carmine

supporting information, (2021/09/24)

Inherited blinding diseases retinitis pigmentosa (RP) and a subset of Leber's congenital amaurosis (LCA) are caused by the misfolding and mistrafficking of rhodopsin molecules, which aggregate and accumulate in the endoplasmic reticulum (ER), leading to photoreceptor cell death. One potential therapeutic strategy to prevent the loss of photoreceptors in these conditions is to identify opsin-binding compounds that act as chemical chaperones for opsin, aiding its proper folding and trafficking to the outer cell membrane. Aiming to identify novel compounds with such effect, a rational ligand-based approach was applied to the structure of the visual pigment chromophore, 11-cis-retinal, and its locked analogue 11-cis-6mr-retinal. Following molecular docking studies on the main chromophore binding site of rhodopsin, 49 novel compounds were synthesized according to optimized one-to seven-step synthetic routes. These agents were evaluated for their ability to compete for the chromophore binding site of opsin, and their capacity to increase the trafficking of the P23H opsin mutant from the ER to the cell membrane. Different new molecules displayed an effect in at least one assay, acting either as chemical chaperones or as stabilizers of the 9-cis-retinal-rhodopsin complex. These compounds could provide the basis to develop novel therapeutics for RP and LCA.

SUBSTITUTED PYRAZOLE COMPOUNDS AS TOLL RECEPTOR INHIBITORS

-

Page/Page column 146, (2021/05/07)

Disclosed are compounds of Formula (I) N-oxides, or salts thereof, wherein G, A, R1, and R5 are defined herein. Also disclosed are methods of using such compounds as inhibitors of signaling through Toll-like receptor 7, or 8, or 9, and pharmaceutical compositions comprising such compounds. These compounds are useful in treating inflammatory and autoimmune diseases.

COMPOUNDS FOR TREATMENT OF PD-L1 DISEASES

-

Paragraph 0132; 0133, (2021/01/21)

Compounds are provided that are useful as immunomodulators. The compounds have the Formula (I) including stereoisomers and pharmaceutically acceptable salts thereof, wherein R1a, R1b, R1c, R1d, R2a, R2b, R3, R3a, R4, R5, R6, R7, R8 and the subscript n are as defined herein. Methods associated with preparation and use of such compounds, as well as pharmaceutical compositions comprising such compounds, are also disclosed.

NAPHTHYRIDINE DERIVATIVES AS PRC2 INHIBITORS

-

Paragraph 0385-0386, (2020/11/03)

Disclosed are compounds of formula (I) or (II) that inhibit Polycomb Repressive Complex 2 (PRC2) activity. In particular, the present invention relates to compounds, pharmaceutical compositions and methods of use, such as methods of treating cancer using the compounds and pharmaceutical compositions of the present invention.

IMIDAZO[1,2-C]PYRIMIDINE DERIVATIVES AS PRC2 INHIBITORS FOR TREATING CANCER

-

Paragraph 0326-0327, (2020/12/29)

Disclosed are compounds that inhibit Polycomb Repressive Complex 2 (PRC2) activity. In particular, disclosed are compounds of Formula (I) and pharmaceutical compositions thereof, and methods of using the compounds and pharmaceutical compositions in, for example, methods of treating cancer.

PYRROLO[2,3-B]PYRIDINES AS HPK1 INHIBITOR AND USES THEREOF

-

Page/Page column 21; 25, (2020/06/10)

Disclosed herein is a compound of Formula (I), or a stereoisomer thereof, or a pharmaceutically acceptable salt thereof, and pharmaceutical compositions comprising thereof. Also disclosed is a method of treating HPK1 related disorders or diseases by using the compound disclosed herein.

M-DIHYDROXYBENZENE DERIVATIVE CRYSTAL AND SALT, AND MANUFACTURING METHOD THEREOF

-

, (2019/09/30)

Provided are a crystal and salt of an m-dihydroxybenzene derivative represented by formula (I), a manufacturing method thereof, and an application of the crystal in preparing a pharmaceutical product for treating a HSP90-mediated disease.

Azacyclic derivative as well as preparation method and medical use thereof

-

Paragraph 0338; 0339; 0340; 0341, (2019/02/04)

The invention relates to an azacyclic derivative as well as a preparation method and medical use thereof and particularly relates to an azacyclic derivative represented by a general formula (I) (shownin the description), a preparation method thereof, a pharmaceutical composition containing the derivative and use of the derivative as an SMO antagonist, particularly in the treatment of diseases such as cancer related to Hedgehog signal channels. The definitions of groups in the general formula (I) are same as the definitions in the description.

PRC2 INHIBITORS

-

Paragraph 0335-0336, (2019/08/26)

The present invention relates to compounds that inhibit Polycomb Repressive Complex 2 (PRC2) activity. In particular, the present invention relates to compounds, pharmaceutical compositions and methods of use, such as methods of treating cancer using the compounds and pharmaceutical compositions of the present invention. (Formula (I))

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