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.