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93413-69-5

93413-69-5 structural image
Product Name: Venlafaxine
Formula: C17H27NO2
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Melting Point Crystals from ethyl acetate; melting point 102-104 °C; specific optical rotation: +27.6 deg (c = 1.07 in 95% ethanol) /Venlafaxine (+)form/
Solubility 572 mg/mL
LogP log Kow = 3.20
Dissociation Constants 9.5
Collision Cross Section 171.6 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)]
Kovats Retention Index 2080.3 2056.9 2133.1

COMPUTED DESCRIPTORS

Molecular Weight 277.4 g/mol
XLogP3 2.9
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 3
Rotatable Bond Count 5
Exact Mass 277.204179104 g/mol
Monoisotopic Mass 277.204179104 g/mol
Topological Polar Surface Area 32.7 Ų
Heavy Atom Count 20
Formal Charge 0
Complexity 279
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

Venlafaxine is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-methoxyphenyl group. It has a role as an antidepressant, a serotonin uptake inhibitor, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, an analgesic, an environmental contaminant and a xenobiotic. It is a member of cyclohexanols, a tertiary alcohol, a tertiary amino compound and a monomethoxybenzene.

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