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154644-14-1

Product Name: PANTOPRAZOLE SODIUM SESQUIHYDRATE
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Color/Form Off-white solid
Boiling Point 586.9±60.0 °C at 760 mmHg
Melting Point 149-150
Solubility Freely soluble in water.
Vapor Pressure 1.25X10-12 mm Hg at 25 °C /Estimated/
LogP 2.05
Henry's Law Constant Henry's Law constant = 5.84X10-20 atm-cu m/mol at 25 °C /Estimated/
Dissociation Constants 3.92 and 8.19
Collision Cross Section 183.4 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]
Other Experimental Properties Freely soluble in water, very slightly soluble in phosphate buffer at pH 7.4, and practically insoluble in hexane. /Sodium/

COMPUTED DESCRIPTORS

Molecular Weight 383.4 g/mol
XLogP3 2.4
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 9
Rotatable Bond Count 7
Exact Mass 383.07513347 g/mol
Monoisotopic Mass 383.07513347 g/mol
Topological Polar Surface Area 106 Ų
Heavy Atom Count 26
Formal Charge 0
Complexity 490
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 1
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Pantoprazole is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a difluoromethoxy group at position 5 and a [(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl group at position 2. It has a role as an anti-ulcer drug, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, a xenobiotic and an environmental contaminant. It is a member of benzimidazoles, a member of pyridines, an aromatic ether, an organofluorine compound and a sulfoxide. It is a conjugate acid of a pantoprazole(1-).

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