4651-93-8

Basic information

• Product Name: 2-AMINO-4,5-DIMETHYL-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER
• Synonyms: SPECS AK-968/37166326;ART-CHEM-BB B000679;METHYL 2-AMINO-4,5-DIMETHYL-3-THIOPHENECARBOXYLATE;METHYL 2-AMINO-4,5-DIMETHYLTHIOPHENE-3-CARBOXYLATE;2-AMINO-4,5-DIMETHYL-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER;AKOS B000679;AKOS 92456;AKOS NCG-0059
• CAS NO: 4651-93-8
• Molecular Formula: C₈H₁₁NO₂S
• Molecular Weight: 185.24
• Product Categories: Thiophene&Benzothiophene;Thiophene
• Mol File: 4651-93-8.mol
• Article Data: 7

Chemical Properties

• Melting Point: 123-125 °C
• Boiling Point: 287.8 °C at 760 mmHg
• Flash Point: 127.9 °C
• Appearance: /
• Density: 1.221 g/cm³
• Vapor Pressure: 0.00243mmHg at 25°C
• Refractive Index: 1.577
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• PKA: 0.55±0.10(Predicted)
• CAS DataBase Reference: 2-AMINO-4,5-DIMETHYL-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER(CAS DataBase Reference)
• NIST Chemistry Reference: 2-AMINO-4,5-DIMETHYL-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER(4651-93-8)
• EPA Substance Registry System: 2-AMINO-4,5-DIMETHYL-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER(4651-93-8)

Safety Data

• Hazard Codes: Xi
• HazardClass: IRRITANT
• Hazardous Substances Data: 4651-93-8(Hazardous Substances Data)

Usage

General Description

2-Amino-4,5-Dimethyl-Thiophene-3-Carboxylic Acid Methyl Ester is a chemical compound known for its role in a range of chemical reactions. It's typically used as a reagent or intermediate in the synthesis of other complex compounds. The chemical formula for this substance is C9H11NO2S. It belongs to the group of thiophene carboxylic acids, which are compounds containing a thiophene ring (a five-member ring made up of one sulfur atom and four carbon atoms) linked to a carboxylic acid (which has the formula COOH). As it's a methyl ester, it also contains a methoxy (O-CH3) group. This chemical can be identified using various techniques, such as mass spectrometry, infrared spectroscopy, or nuclear magnetic resonance (NMR). In terms of safety, like with handling all chemicals, adequate precautions should be followed to mitigate any potential risks.

InChI:InChI=1/C8H11NO2S/c1-4-5(2)12-7(9)6(4)8(10)11-3/h9H2,1-3H3

Upstream product

• 67-56-1 methanol 
• 124-41-4 sodium methylate 
• 55502-96-0 2-amino-4,5-dimethylthiophene-3-carboxylate 
• 78-93-3 butanone 
• 105-34-0 methyl 2-cyanoacetate 

Downstream Products

• 35970-82-2 5,6-dimethylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione 
• 316125-32-3 C₁₆H₁₆N₂O₃S₂ 
• 76575-35-4 2,3-dimethyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-7-carboxylic acid 
• 51486-16-9 3-Allyl-2-mercapto-5,6-dimethyl-thieno<2,3-d>pyrimidin-4(3H)-on 

Relevant articles and documents

THIOPHENE HSD17B13 INHIBITORS AND USES THEREOF

Described herein are HSD17B13 inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of liver disease, metabolic disease, or cardiovascular disease, such as NAFLD or NASH, or drug induced liver injury (DILI).

Design, Synthesis, and SAR Studies of Heteroarylpyrimidines and Heteroaryltriazines as CB2R Ligands

Herein we describe the design and synthesis of a new series of heteroarylpyrimidine/heteroaryltriazine derivatives on the basis of quinazoline-2,4(1H,3H)-diones as CB2R-selective ligands using a bioisosterism strategy. An acetamide group was explored to displace the enamine linker of the lead compound for the purpose of stereoisomerism elimination and hydrophilicity increase. As a result, some of the synthesized compounds showed high bioactivity and selectivity for CB2R in calcium mobilization assays, and four displayed CB2R agonist activity, with EC50 values below 30 nm. The compound exhibiting the highest agonist activity toward CB2R (EC50=7.53±3.15 nm) had a selectivity over CB1R of more than 1328-fold. Moreover, structure–activity relationship (SAR) studies indicated that the substituents on the nucleus play key roles in the functionality of a ligand, with one such example demonstrating CB2R antagonist activity. Additionally, molecular docking simulations were conducted with the aim of better understanding of these new derivatives in relation to the structural requirements for agonists/antagonists binding to CB2R.

Inhibitors of histone deacetylase

The invention relates to the inhibition of histone deacetylase. The invention provides compounds and methods for inhibiting histone deacetylase enzymatic activity. The invention also provides compositions and methods for treating cell proliferative diseases and conditions.