603-50-9
Product Name:
Bisacodyl
Formula:
C22H19NO4
Synonyms:
4,4′-(2-pyridylmethylene)-bisphenol diacetate;Bisacodyl
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CHEMICAL AND PHYSICAL PROPERTIES
| Color/Form | WHITE TO OFF-WHITE CRYSTALLINE POWDER IN WHICH PARTICLES HAVING LONGEST DIAMETER SMALLER THAN 50 MICRONS PREDOMINATE |
|---|---|
| Taste | Tasteless |
| Melting Point | 138 |
| Solubility | >54.2 [ug/mL] (The mean of the results at pH 7.4) |
| Vapor Pressure | 4.8X10-8 mm Hg at 25 °C /Estimated/ |
| LogP | log Kow = 3.37 /Estimated/ |
| Henry's Law Constant | Henry's Law constant = 7.3X10-12 atm-cu m/mole at 25 °C /Estimated/ |
| Decomposition | When heated to decomposition it emits toxic vapors of /nitrogen oxides/. |
| Collision Cross Section | 193.3 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
| Kovats Retention Index | 2814 2820 2790 2830 2820 |
| Other Experimental Properties | Hydroxyl radical reaction rate constant = 9.7X10-12 cu cm/molec-sec at 25 °C /Estimated/ |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
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. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P271:Use only outdoors or in a well-ventilated area. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. 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
| Molecular Weight | 361.4 g/mol |
|---|---|
| XLogP3 | 3.8 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Exact Mass | 361.13140809 g/mol |
| Monoisotopic Mass | 361.13140809 g/mol |
| Topological Polar Surface Area | 65.5 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 457 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Bisacodyl is a diarylmethane.