CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Solubility | Slightly (as fumarate salt) |
| Vapor Pressure | 5.0X10-14 mm Hg at 25 °C /Estimated/ |
| LogP | 2.2 |
| Henry's Law Constant | Henry's Law constant = 9.0X10-23 atm-cu m/mol at 25 °C /Estimated/ |
| Dissociation Constants | Mol wt: 840.91. Crystals from 95% isopropyl alcohol, mp 138-140 °C, pKa1 = 7.9, pKa2 = 9.2; log Kow (octanol/water) 0.4 (pH 7.4); readily soluble in water at physiological pH /Fumarate dihydrate/ |
| Collision Cross Section | 178.6 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Other Experimental Properties | White to yellowish crystalline powder which is freely soluble in glacial acetic acid, soluble in methanol, sparingly soluble in ethanol and isopropanol, slightly soluble in water, and practically insoluble in acetone, ethyl acetate, and diethyl ether. /Fumurate/ |
COMPUTED DESCRIPTORS
| Molecular Weight | 344.4 g/mol |
|---|---|
| XLogP3 | 1.8 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 8 |
| Exact Mass | 344.17360725 g/mol |
| Monoisotopic Mass | 344.17360725 g/mol |
| Topological Polar Surface Area | 90.8 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 388 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide is a phenylethanoloamine having 4-hydroxy and 3-formamido substituents on the phenyl ring and an N-(4-methoxyphenyl)propan-2-yl substituent. It is a member of phenols, a member of formamides, a secondary amino compound, a secondary alcohol and a member of phenylethanolamines.