5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde

CAS NO.：881677-11-8
Empirical Formula: C16H11FN2O3S
Molecular Weight: 330.33
MDL number: MFCD11875978
EINECS: 807-719-6
SAFETY DATA SHEET (SDS)
Update Date: 2024-03-29 18:52:01

What is 5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde?

Chemical properties

Pale Brown to Light Brown Solid.

The Uses of 5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde

3-Des-N-methylmethanamine Vonoprazan-3-carbaldehyde is an impurity of Vonaprazan (V767010) a novel potassium-competitive acid blocker for the treatment of acid-related diseases.

Synthesis

5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde is prepared by the reaction of 3-pyridinesulfonyl Chloride and 5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde. The specific synthesis steps are as follows:
Take 10.0g (52.86mmol) of compound, 5.9g (58.15mmol) of triethylamine and 100mL of dichloromethane, cool the system to 0°C, add dropwise a dichloromethane solution (100mL) of compound G (58.15mmol), and add dropwise After completion, the system was reacted at room temperature for 6 hours, 100mL of water was added and washed twice, the organic phase was dried with anhydrous sodium sulfate, and concentrated under reduced pressure to obtain 16.4g of 5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde, with a yield of 93.8%.

Solubility in organics

Chloroform (Slightly), DMSO (Slightly)

Properties of 5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde

Boiling point:	563.7±60.0 °C(Predicted)
Density	1.37±0.1 g/cm3(Predicted)
storage temp.	under inert gas (nitrogen or Argon) at 2-8°C
solubility	Chloroform (Slightly), DMSO (Slightly)
form	Solid
pka	-0.34±0.11(Predicted)
color	Pale Brown to Light Brown
InChI	InChI=1S/C16H11FN2O3S/c17-15-6-2-1-5-14(15)16-8-12(11-20)10-19(16)23(21,22)13-4-3-7-18-9-13/h1-11H

Safety information for 5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde

Signal word	Warning
Pictogram(s)	Exclamation Mark Irritant GHS07
GHS Hazard Statements	H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes	P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for 5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrole-3-carbaldehyde

InChIKey	IXCSYEVJOAWXRH-UHFFFAOYSA-N
SMILES	N1(S(C2=CC=CN=C2)(=O)=O)C(C2=CC=CC=C2F)=CC(C=O)=C1