CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | Stout prisms |
| Boiling Point | 227 °C at 2.30E+01 mm Hg |
| Melting Point | 128 °C |
| Solubility | 600 g/L |
| LogP | -0.98 |
| Stability/Shelf Life | Highly sensitive to oxygen; discolors quickly |
| Decomposition | When heated to decomposition it emits toxic fumes of /nitrous oxides/. |
| Ionization Efficiency | Positive |
| Caco2 Permeability | -5.03 |
| Dissociation Constants | 8.93 |
| Collision Cross Section | 129.51 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Other Experimental Properties | Free base; highly sensitive to oxygen; discolors quickly |
COMPUTED DESCRIPTORS
| Molecular Weight | 153.18 g/mol |
|---|---|
| XLogP3 | -1 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 153.078978594 g/mol |
| Monoisotopic Mass | 153.078978594 g/mol |
| Topological Polar Surface Area | 66.5 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 119 |
| 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
Dopamine is catechol in which the hydrogen at position 4 is substituted by a 2-aminoethyl group. It has a role as a cardiotonic drug, a beta-adrenergic agonist, a dopaminergic agent, a sympathomimetic agent, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a dopaminium(1+).