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1H-Indole-1-carboxylic acid, 2-borono-5-[[(1,1-dimethylethoxy)carbonyl]amino]-, 1-(1,1-dimethylethyl) ester is a boronic acid derivative of the naturally occurring compound indole-1-carboxylic acid. It features a unique chemical structure that incorporates a boron atom, a carboxylic acid group, and an indole ring. 1H-Indole-1-carboxylic acid, 2-borono-5-[[(1,1-dimethylethoxy)carbonyl]amino]-, 1-(1,1-dimethylethyl) ester is recognized for its potential applications in organic synthesis and medicinal chemistry, where it serves as a versatile building block for the development of new pharmaceuticals and drug candidates.

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  • 2-borono-5-[[(1,1-dimethylethoxy)carbonyl]amino]-1H-indole-1-carboxylic acid-1-(1,1-dimethylethyl) ester;913388-66-6

    Cas No: 913388-66-6

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  • [1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]indol-2-yl]boronic acid

    Cas No: 913388-66-6

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  • 1H-Indole-1-carboxylic acid, 2-borono-5-[[(1,1-dimethylethoxy)carbonyl]amino]-, 1-(1,1-dimethylethyl) ester

    Cas No: 913388-66-6

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  • 913388-66-6 Structure
  • Basic information

    1. Product Name: 1H-Indole-1-carboxylic acid, 2-borono-5-[[(1,1-dimethylethoxy)carbonyl]amino]-, 1-(1,1-dimethylethyl) ester
    2. Synonyms: 1H-Indole-1-carboxylic acid, 2-borono-5-[[(1,1-dimethylethoxy)carbonyl]amino]-, 1-(1,1-dimethylethyl) ester;(1-(tert-Butoxycarbonyl)-5-((tert-butoxycarbonyl)-amino)-1H-indol-2-yl)boronic acid
    3. CAS NO:913388-66-6
    4. Molecular Formula: C18H25BN2O6
    5. Molecular Weight: 376.22
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 913388-66-6.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: N/A
    3. Flash Point: N/A
    4. Appearance: /
    5. Density: 1.2g/cm3
    6. Refractive Index: 1.54
    7. Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
    8. Solubility: N/A
    9. CAS DataBase Reference: 1H-Indole-1-carboxylic acid, 2-borono-5-[[(1,1-dimethylethoxy)carbonyl]amino]-, 1-(1,1-dimethylethyl) ester(CAS DataBase Reference)
    10. NIST Chemistry Reference: 1H-Indole-1-carboxylic acid, 2-borono-5-[[(1,1-dimethylethoxy)carbonyl]amino]-, 1-(1,1-dimethylethyl) ester(913388-66-6)
    11. EPA Substance Registry System: 1H-Indole-1-carboxylic acid, 2-borono-5-[[(1,1-dimethylethoxy)carbonyl]amino]-, 1-(1,1-dimethylethyl) ester(913388-66-6)
  • 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: 913388-66-6(Hazardous Substances Data)

913388-66-6 Usage

Uses

Used in Organic Synthesis:
1H-Indole-1-carboxylic acid, 2-borono-5-[[(1,1-dimethylethoxy)carbonyl]amino]-, 1-(1,1-dimethylethyl) ester is utilized as a key intermediate in organic synthesis for the creation of complex organic molecules. Its unique structure allows for various chemical reactions, facilitating the synthesis of a wide range of compounds.
Used in Medicinal Chemistry:
In the field of medicinal chemistry, 1H-Indole-1-carboxylic acid, 2-borono-5-[[(1,1-dimethylethoxy)carbonyl]amino]-, 1-(1,1-dimethylethyl) ester is employed as a building block for designing and developing new pharmaceuticals and drug candidates. Its structural features enable the creation of molecules with potential therapeutic properties.
Used as a Ligand in Metal-Catalyzed Cross-Coupling Reactions:
The boronic acid group present in this compound makes it a valuable ligand for metal-catalyzed cross-coupling reactions. These reactions are crucial in the synthesis of various organic compounds, including those with pharmaceutical relevance.
Used in Prodrug Design:
The ester functionality of 1H-Indole-1-carboxylic acid, 2-borono-5-[[(1,1-dimethylethoxy)carbonyl]amino]-, 1-(1,1-dimethylethyl) ester may render it suitable for use in prodrug designs. Prodrugs are compounds that are modified to enhance their pharmacokinetic properties, such as absorption, distribution, metabolism, and excretion, ultimately improving their therapeutic efficacy.

Check Digit Verification of cas no

The CAS Registry Mumber 913388-66-6 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 9,1,3,3,8 and 8 respectively; the second part has 2 digits, 6 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 913388-66:
(8*9)+(7*1)+(6*3)+(5*3)+(4*8)+(3*8)+(2*6)+(1*6)=186
186 % 10 = 6
So 913388-66-6 is a valid CAS Registry Number.
InChI:InChI=1/C18H25BN2O6/c1-17(2,3)26-15(22)20-12-7-8-13-11(9-12)10-14(19(24)25)21(13)16(23)27-18(4,5)6/h7-10,24-25H,1-6H3,(H,20,22)

913388-66-6SDS

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 [1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]indol-2-yl]boronic acid

1.2 Other means of identification

Product number -
Other names 1H-Indole-1-carboxylic acid,2-borono-5-[[(1,1-dimethylethoxy)carbonyl]amino]-,1-(1,1-dimethylethyl)ester

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:913388-66-6 SDS

913388-66-6Relevant articles and documents

INHIBITORS OF HEPATITIS C VIRUS REPLICATION

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, (2019/05/15)

The present invention relates to compounds of formula (I) that are useful as hepatitis C virus (HCV) NS5A inhibitors, the synthesis of such compounds, and the use of such compounds for inhibiting HCV NS5A activity, for treating or preventing HCV infections and for inhibiting HCV viral replication and/or viral production in a cell-based system.

INHIBITORS OF HEPATITIS C VIRUS REPLICATION

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Page/Page column 98, (2010/11/04)

The present invention relates to compounds of formula (I) that are useful as hepatitis C virus (HCV) NS5A inhibitors, the synthesis of such compounds, and the use of such compounds for inhibiting HCV NS5A activity, for treating or preventing HCV infections and for inhibiting HCV viral replication and/or viral production in a cell-based system.

JAK INHIBITOR

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Page/Page column 81, (2009/10/21)

A JAK inhibitor comprising, as an active ingredient, a nitrogen-containing heterocyclic compound represented by formula (I) {wherein W represents a nitrogen atom or -CH-; X represents -C (=O) - or -CHR4- (wherein R4 represents a hydrogen atom, or the like); R1 represents the formula described below [wherein Q1 represents-CR8-(wherein R8 represents a hydrogen atom, substituted or unsubstituted lower alkyl, or the like); Q2 represents -NR15- (wherein R15 represents a hydrogen atom, substituted or unsubstituted lower alkyl, or the like); and R5 and R6 may be the same or different and each represents a hydrogen atom, halogen, carboxy, substituted or unsubstituted lower alkyl, or the like], or the like; and R2 and R3 may be the same or different and each represents a hydrogen atom, halogen, substituted or unsubstituted lower alkyl, or the like} or a pharmaceutically acceptable salt thereof.

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