Vonoprazan | CAS No. 881681-00-1

Vonoprazan

Basic Information

View in Editor

CAS Number

881681-00-1

Molecular Formula

C17H16FN3O2S

Molecular Weight

345.4 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Boiling Point

530.3±60.0°C at 760 mmHg

SMILES

View in Editor

CNCC1=CN(C(=C1)C2=CC=CC=C2F)S(=O)(=O)C3=CN=CC=C3

InChI

InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3

InChIKey

BFDBKMOZYNOTPK-UHFFFAOYSA-N

LogP

2.645600000000001

Topological Polar Surface Area

63.99 Å²

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

511

Safety Information

View Safety Information

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

Vonoprazan
TAK-438 free base
TAK-438
TAK438 free base
TAK-438 (free base)
1R5L3J156G
1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine
1-(5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine
Vonoprazan [INN]
1-[5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1h-pyrrol-3-yl]-n-methylmethanamine
BCP13240
1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-
5-(2-Fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-methanamine (ACI)
1-[5-(2-Fluorophenyl)-1-[(pyridin-3-yl)sulfonyl]-1H-pyrrol-3-yl]-N-methylmethanamine
TAK 438 free form
CS-5555
EN300-7360476
1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
WHO 9535
1-(5-(2-Fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl)-N-methylmethanamine
Vonoprazan (USAN/INN)
AKOS030632802
G60973
EX-A4002
DB11739
HKT
Vonoprazan [USAN]
Vonoprazan; TAK-438 free base
SB16719
DA-68626
AC-36443

MDL Number

MFCD27987913

FAQ

What are the physical and chemical properties of Vonoprazan (CAS: 881681-00-1)?

Vonoprazan is a white to off-white powder with a molecular weight of approximately 414.47 g/mol. It has a pKa of about 13.5, indicating poor aqueous solubility. The compound is slightly soluble in water and more soluble in organic solvents like methanol and ethanol. Vonoprazan is stable under normal temperature and pressure conditions but should be protected from moisture to prevent degradation.

How is Vonoprazan (CAS: 881681-00-1) typically synthesized?

Vonoprazan is synthesized via a multi-step process that involves acylation, alkylation, and condensation reactions. Key steps include the introduction of a trifluoromethyl group and an imidazole ring. The synthesis typically uses catalysts like sulfuric acid and employs high selectivity and yield, with the final product purified by recrystallization and chromatography.

What industries use Vonoprazan (CAS: 881681-00-1)?

Vonoprazan is primarily used in the pharmaceutical industry. It is an inhibitor of gastric proton pumps and is marketed as a medication for the treatment of gastroesophageal reflux disease (GERD) and peptic ulcer disease. There are no significant applications in other industries such as polymers, sensors, or semiconductors.

What precautions should be taken when handling Vonoprazan (CAS: 881681-00-1)?

When handling Vonoprazan, appropriate Personal Protective Equipment (PPE) should be worn, including gloves, goggles, and a lab coat. Storage should be in a tightly sealed container in a cool, dry place away from moisture and heat. Any spills should be handled with care, using appropriate spill kits, and the area should be well-ventilated. Safety Data Sheets (SDS) should be consulted for detailed handling and safety information.