methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride

• ChemBase ID: 70512
• Molecular Formular: C17H22ClNO
• Molecular Mass: 291.81568
• Monoisotopic Mass: 291.13899201
• SMILES: C(C[C@@H](Oc1c(cccc1)C)c1ccccc1)NC.Cl
• Canonical SMILES: CNCC[C@H](c1ccccc1)Oc1ccccc1C.Cl
• InChI: InChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1
• InChIKey: LUCXVPAZUDVVBT-UNTBIKODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride
• IUPAC Traditional name: atomoxetine hydrochloride
• Synonyms: (R)-N-Methyl-3-phenyl-3-(o-tolyloxy)-propan-1-amine hydrochloride; (R)-N-Methyl-γ-(2-methyl-phenoxy)benzenepropanamine hydrochloride; Atomoxetine hydrochloride; (R)-Tomoxetine hydrochloride; (R)-N-Methyl-(2-methylphenoxy)benzenepropanamine Hydrochloride; R-Tomexetine Hydrochloride; Tomoxetine Hydrochloride; LY 139603; Strattera; Atomoxetine Hydrochloride; Atomoxetine HCl

Database IDs

• CAS Number: 82248-59-7
• MDL Number: MFCD06410992
• PubChem SID: 162036227; 24278760
• PubChem CID: 54840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6029279
• LogD (pH = 7.4): 1.4627138
• Log P: 3.8087924
• Molar Refractivity: 79.435 cm^3
• Polarizability: 31.315735 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: solid; White Solid
• Melting Point: 167-169°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: 5-HT Receptor

Product Information

• Purity: 95+%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C17H21NO · HCl

DETAILS

Sigma Aldrich - T7947

Biochem/physiol Actions
Norepinephrine uptake blocker.

Toronto Research Chemicals - A791400

A Norepinephrine reuptake inhibitor.

REFERENCES

• Farid, N.A., et al.: J. Clin. Pharmacol., 25, 296 (1985)
• Gehlert, D.R., et al.: J. Neurochem., 64, 2792 (1985)
• Hwamg. et al.: Neurosci. Lett., 265, 151 (1985)
• Ring, B.J., et al.: Drug Metab. Dispos., 30, 319 (1985)