HuagongsheHuagongshe Chemistry Print Report · For research reference only
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
rac Atomoxetine · Methyl-(3-phenyl-3-o-tolyloxy-propyl)-amine · N-methyl-3-phenyl-3-(o-tolyloxy)-propylamine · N-Methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine · Benzenepropanamine, N-methyl-γ-(2-methylphenoxy)- · N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
Identifiers & Physical Properties
| CAS No. | 63940-51-2 |
|---|---|
| Molecular formula | C17H21NO |
| Average molar mass | 255.35 g/mol |
| Monoisotopic mass | 255.16231429 g/mol |
| SMILES | CNCCC(Oc1ccccc1C)c1ccccc1 |
| InChIKey | VHGCDTVCOLNTBX-UHFFFAOYSA-N |
| PubChem CID | 6850813 |
| ChEMBL | CHEMBL299052 |
| EC No. | 691-644-7 |
| DTXSID | DTXSID10861048 |
Chemical & Physical Properties
| XLogP | 3.7 |
|---|---|
| Topological polar surface area | 21.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 6 |
| Heavy atoms | 19 |
| Formal charge | 0 |
| Complexity | 237 |
| Kovats Retention Index | 1976.9 |
| Melting point | 174 °C |
| Boiling point | 389.0±37.0 °C(Predicted) |
| Density | 1.023±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 10.15±0.10(Predicted) |
| GHS pictogram | GHS08,GHS05,GHS09,GHS06 |
| Signal word | Danger |
| GHS hazard statements | H301-H361-H330-H318-H411 |
| GHS precautionary statements | P280-P305+P351+P338-P310-P201-P202-P281-P308+P313-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501 |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P203, P260, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P304+P340, P305+P354+P338, P316, P317, P318, P320, P321, P330, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatory information | Status: Active Update: 25-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26066 |
| Hazard Classes and Categories | Acute Tox. 3 (100%)Eye Dam. 1 (100%)Acute Tox. 2 (100%)Repr. 2 (100%)Aquatic Chronic 2 (100%) |
| Signal word | Danger |
| GHS pictogram | GHS08,GHS05,GHS09,GHS06 |
| GHS hazard statements | H301-H361-H330-H318-H411 |
| REACH registrations | Active |
| GHS precautionary statements | P280-P305+P351+P338-P310-P201-P202-P281-P308+P313-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501 |
Applications & Uses
Uses
rac Atomoxetine is a compound active at novel site on receptor-operated calcium channels useful for treatment of neurological disorders and diseases.