914349-07-8

Basic information

• Product Name: 3-HYDROXYMETHYL-5-NITROINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
• Synonyms: 3-HYDROXYMETHYL-5-NITROINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER;3-(HYDROXYMETHYL)-5-NITROINDOLE, N-BOC PROTECTED;TERT-BUTYL 3-(HYDROXYMETHYL)-5-NITRO-1H-INDOLE-1-CARBOXYLATE;1-Boc-3-hydroxymethyl-5-nitroindole;3-(Hydroxymethyl)-5-nitro-1H-indole, N-BOC protected 98%;tert-Butyl 3-(hydroxymethyl)-5-nitro-1H-indole-1-carboxylate, 1-(tert-Butoxycarbonyl)-3-(hydroxymethyl)-5-nitro-1H-indole;3-(Hydroxymethyl)-5-nitro-1H-indole,N-BOCprotected98%
• CAS NO: 914349-07-8
• Molecular Formula: C14H16N2O5
• Molecular Weight: 292.29
• Mol File: 914349-07-8.mol

Chemical Properties

• Boiling Point: 470.2°C at 760 mmHg
• Flash Point: 238.1°C
• Appearance: /
• Density: 1.32g/cm³
• Vapor Pressure: 1.21E-09mmHg at 25°C
• Refractive Index: 1.59
• Storage Temp.: 2-8°C
• CAS DataBase Reference: 3-HYDROXYMETHYL-5-NITROINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER(CAS DataBase Reference)
• NIST Chemistry Reference: 3-HYDROXYMETHYL-5-NITROINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER(914349-07-8)
• EPA Substance Registry System: 3-HYDROXYMETHYL-5-NITROINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER(914349-07-8)

Safety Data

• Hazard Codes: Xi
• Hazardous Substances Data: 914349-07-8(Hazardous Substances Data)

Usage

Uses

Used in Pharmaceutical Industry:
3-Hydroxymethyl-5-nitroindole-1-carboxylic acid tert-butyl ester is used as a key intermediate for the synthesis of various drugs and pharmaceutical products. Its unique chemical structure allows it to be a building block in the creation of new and innovative medications, contributing to advancements in healthcare and medicine.
Used in Organic Synthesis:
In the field of organic synthesis, 3-Hydroxymethyl-5-nitroindole-1-carboxylic acid tert-butyl ester is utilized as a versatile reagent for the preparation of a range of organic compounds. Its ability to participate in various chemical reactions makes it a valuable tool for chemists in developing new organic molecules with potential applications in different industries.
Used in Chemical Research:
3-Hydroxymethyl-5-nitroindole-1-carboxylic acid tert-butyl ester is also employed in chemical research as a subject of study for understanding fundamental chemical reactions and mechanisms. Its unique properties and reactivity provide insights into the behavior of similar compounds and contribute to the broader knowledge base of chemistry.

InChI:InChI=1/C14H16N2O5/c1-14(2,3)21-13(18)15-7-9(8-17)11-6-10(16(19)20)4-5-12(11)15/h4-7,17H,8H2,1-3H3

Upstream product

• 24424-99-5 di-tert-butyl dicarbonate 
• 215998-12-2 5-Nitro-indole-3-carbinol 
• 6146-52-7 5-nitroindole 
• 6625-96-3 5-nitro-1H-indole-3-carbaldehyde 

Relevant articles and documents

Novel 3,5-di-substituted 1H-indole derivative and synthesis and application thereof

The invention discloses a novel 3,5-di-substituted 1H-indole derivative and synthesis and application thereof. The structural formula of the novel 3,5-di-substituted 1H-indole derivative is shown in formula 11, in the formula, R is selected from halogen, C1-C6 methyl, C1-C6 methoxyl, -OH, -COOH, -SO3H or -SO2NH2. The invention further provides a method for preparing the compound. The method has eight steps, the reaction yield of every step is higher than 60%, the reaction yields of four of the eight steps are higher than 90%, and the purities of all compounds are greater than 95%, and conformto purity required for later-period anti-tumor cell activity test. The prepared compound 11a-11h has good inhibition activity to pancreatic cell lines BxPC-3, wherein the activity of the compound as shown in formula 11 e is the best, IC50 reaches up to 2.28 mu mol/L, and the compound hardly has toxic or side effects to normal cells of people.

A fragment-based in situ combinatorial approach to identify high-affinity ligands for unknown binding sites

[Figure Presented] In the lead: The title method for the identification of ligands is particularly useful for binding sites where little or no structural information is available. In a fragment-based approach, a suitable pair of first- and second-site ligands is identiled by NMR experiments. By applying a receptor-mediated in situ combinatorial approach, the two ligands are then linked to generate a new high-affinity lead structure (see picture).