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-).