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94461-44-6

Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is a pyrrole derivative with the molecular formula C18H27NO4. It is a heterocyclic compound featuring a five-membered ring composed of three carbon atoms and two nitrogen atoms. Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is widely recognized for its role as a building block in organic synthesis, especially within the pharmaceutical and agrochemical sectors. Its distinctive structure and reactivity contribute to the creation of complex molecules with potential biological and chemical activities. The presence of tert-butyl groups also endows it with steric hindrance, making it an advantageous protecting group in various organic chemistry reactions. Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is thus a versatile compound with broad applications in chemical research and development.

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  • 94461-44-6 Structure

  • Basic information

    1. Product Name: Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
    2. Synonyms: DI-T-BUTYL 3,5-DIMETHYLPYRROLE-2,4-DICARBOXYLATE;DI-TERT-BUTYL 3,5-DIMETHYLPYRROLE-2,4-DICARBOXYLATE;3,5-DIMETHYL-1H-PYRROLE-2,4-DICARBOXYLIC ACID DI-TERT-BUTYL ESTER;RARECHEM AQ NN 0275;Di-tert-butyl 3,5-dimethylpyrrole-2,4-dicarboxyate;Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate;Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, di-tert-butyl ester (7CI);3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylicaciddi-tert-butyester
    3. CAS NO:94461-44-6
    4. Molecular Formula: C16H25NO4
    5. Molecular Weight: 295.37
    6. EINECS: N/A
    7. Product Categories: HANTZSCH;Pharmaceutial intermediates
    8. Mol File: 94461-44-6.mol

  • Chemical Properties

    1. Melting Point: 153-155
    2. Boiling Point: 403.4 °C at 760 mmHg
    3. Flash Point: 197.8 °C
    4. Appearance: /
    5. Density: 1.073 g/cm3
    6. Vapor Pressure: 1.02E-06mmHg at 25°C
    7. Refractive Index: 1.504
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. CAS DataBase Reference: Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate(CAS DataBase Reference)
    11. NIST Chemistry Reference: Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate(94461-44-6)
    12. EPA Substance Registry System: Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate(94461-44-6)

  • Safety Data

    1. Hazard Codes: Xi
    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: 94461-44-6(Hazardous Substances Data)

94461-44-6 Usage

Uses

Used in Pharmaceutical Industry:
Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is used as a synthetic intermediate for the development of pharmaceutical compounds. Its unique structure allows for the creation of complex molecules with potential therapeutic properties, contributing to the advancement of new drug discoveries.
Used in Agrochemical Industry:
In the agrochemical field, Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate serves as a key component in the synthesis of agrochemicals. Its reactivity and structural features enable the production of molecules with pesticidal or herbicidal activities, thereby supporting agricultural productivity and crop protection.
Used in Organic Synthesis:
Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is utilized as a building block in organic synthesis for creating a variety of complex organic molecules. Its versatility in forming different chemical entities makes it a valuable asset in the synthesis of specialty chemicals and materials.
Used as a Protecting Group in Organic Chemistry:
Due to its steric hindrance provided by the tert-butyl groups, Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is employed as a protecting group in organic chemistry reactions. This function is crucial for preventing unwanted side reactions and ensuring the selective formation of desired products in complex synthetic pathways.

Check Digit Verification of cas no

The CAS Registry Mumber 94461-44-6 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 9,4,4,6 and 1 respectively; the second part has 2 digits, 4 and 4 respectively.
Calculate Digit Verification of CAS Registry Number 94461-44:
(7*9)+(6*4)+(5*4)+(4*6)+(3*1)+(2*4)+(1*4)=146
146 % 10 = 6
So 94461-44-6 is a valid CAS Registry Number.
InChI:InChI=1/C16H25NO4/c1-9-11(13(18)20-15(3,4)5)10(2)17-12(9)14(19)21-16(6,7)8/h17H,1-8H3

94461-44-6SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name ditert-butyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

1.2 Other means of identification

Product number -
Other names 3,5-dimethyl-pyrrole-2,4-dicarboxylic acid di-tert-butyl 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:94461-44-6 SDS

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