CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | Crystals from acetonitrile |
| Boiling Point | 599.991 °C at 760 mmHg |
| Melting Point | 155 °C |
| Solubility | 35.4 [ug/mL] (The mean of the results at pH 7.4) |
| Vapor Pressure | 9.2X10-13 mm Hg at 25 °C /Estimated/ |
| LogP | 2.23 |
| Henry's Law Constant | Henry's Law constant = 3.0X10-19 atm-cu m/mole at 25 °C /Estimated/ |
| Optical Rotation | Colorless syrup. Specific optical rotation = - 155 deg @ 20 °C/D ©= 0.5 in chloroform) /S-form/ |
| pH | Weak base |
| Dissociation Constants | 9.29 (acid), 4.77 (base) |
| Collision Cross Section | 180.61 Ų [M-H]- 191.13 Ų [M+Na]+ 180.58 Ų [M+H]+ |
| Other Experimental Properties | The stability ... is a function of pH; it is rapidly degraded in acid media, but has acceptable stability under alkaline conditions. |
COMPUTED DESCRIPTORS
| Molecular Weight | 345.4 g/mol |
|---|---|
| XLogP3 | 2.2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 345.11471265 g/mol |
| Monoisotopic Mass | 345.11471265 g/mol |
| Topological Polar Surface Area | 96.3 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 453 |
| 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
6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is a member of benzimidazoles and a sulfoxide.