structure of Methyl 3-amino-5-phenylthiophene-2-carboxylate

Methyl 3-amino-5-phenylthiophene-2-carboxylate

CAS No.: 100063-22-7
M. Wt: 233.286
M. Fa: C12H11NO2S
InChI Key: QESSCNMSOLRYBO-UHFFFAOYSA-N
Appearance: Gray Solid

Names and Identifiers of 100063-22-7

CAS Number

100063-22-7

EC Number

640-912-1

MDL Number

MFCD00068161

IUPAC Name

methyl 3-amino-5-phenylthiophene-2-carboxylate

InChI

InChI=1S/C12H11NO2S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-7H,13H2,1H3

InChIKey

QESSCNMSOLRYBO-UHFFFAOYSA-N

Canonical SMILES

COC(=O)C1=C(C=C(S1)C2=CC=CC=C2)N

UNSPSC Code

12352100

Physical and chemical properties of 100063-22-7

Acidity coefficient

1.70±0.10(Predicted)

Boiling Point

442.5±45.0 °C at 760 mmHg

Density

1.3±0.1 g/cm3

Exact Mass

233.051056

Flash Point

221.4±28.7 °C

Index of Refraction

1.626

LogP

3.25

Melting Point

147 °C

Molecular Formula

C12H11NO2S

Molecular Weight

233.286

PSA

80.56000

Storage condition

2-8°C(protect from light)

Vapour Pressure

0.0±1.1 mmHg at 25°C

Safety Information of 100063-22-7

Pictograms

Signal Word

 Warning

Safety Data Sheet
Supports customized editing of SDS information and downloading in PDF documents.

Applications of 100063-22-7

3-Amino-5-phenylthiophene-2-carboxylic acidLacks methyl ester groupAntimicrobial activityMethyl 3-amino-4-bromo-5-phenylthiophene-2-carboxylateContains bromine substituentPotentially enhanced reactivityMethyl 4-amino-5-phenyltiazole-2-carboxylateContains thiazole instead of thiopheneAnticancer properties

Interaction Studies of 100063-22-7

Interaction studies involving methyl 3-amino-5-phenylthiophene-2-carboxylate have focused on its binding affinity to various biological targets. These studies often utilize techniques such as:

  • Molecular Docking: To predict how the compound interacts with specific proteins or enzymes.
  • In vitro Assays: To evaluate its efficacy against microbial strains or cancer cell lines.

Such studies are crucial for understanding the pharmacological potential of the compound and guiding further development.

Biological Activity of 100063-22-7

The biological activity of methyl 3-amino-5-phenylthiophene-2-carboxylate has been explored in various studies. It has been noted for its potential antimicrobial properties, showing effectiveness against certain bacterial strains. Additionally, the presence of the amino group suggests possible interactions with biological receptors, which could lead to therapeutic applications in treating infections or other diseases.

Physical sample testing spectrum (NMR) of 100063-22-7

Physical sample testing spectrum (NMR) of 100063-22-7

Retrosynthesis analysis of 100063-22-7

  • Route#1

    Cas:67-56-1
    Cas:99972-47-1
    Cas:100063-22-7

  • Route#2

    Cas:2365-48-2
    Cas:68-12-2
    Cas:98-86-2
    Cas:100063-22-7

  • Route#3

    Cas:98-86-2
    Cas:100063-22-7