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34841-39-9

34841-39-9 structural image
Product Name: Bupropion
Formula: C13H18ClNO
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Color/Form Pale yellow oil
Boiling Point BP: 52 °C at 0.005 mm Hg
Melting Point 233-234 °C
Solubility 312 mg/ml
LogP 3.6
Stability/Shelf Life Stable under recommended storage conditions.
Dissociation Constants 8.35
Collision Cross Section 157.8 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)]
Other Experimental Properties Crystals from isopropanol and absolute ethanol. MP: 233-234 °C. Bitter, anesthetizing taste. Solubility (mg/mL): water 312; alcohol 193; 0.1N HCl 333. pKa 7.9 /Bupropion hydrochloride/

COMPUTED DESCRIPTORS

Molecular Weight 239.74 g/mol
XLogP3 3.2
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 4
Exact Mass 239.1076919 g/mol
Monoisotopic Mass 239.1076919 g/mol
Topological Polar Surface Area 29.1 Ų
Heavy Atom Count 16
Formal Charge 0
Complexity 247
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

Bupropion is an aromatic ketone that is propiophenone carrying a tert-butylamino group at position 2 and a chloro substituent at position 3 on the phenyl ring. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a secondary amino compound, a member of monochlorobenzenes and an aromatic ketone.