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82248-59-7 molecular structure
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methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride

ChemBase ID: 70512
Molecular Formular: C17H22ClNO
Molecular Mass: 291.81568
Monoisotopic Mass: 291.13899201
SMILES and InChIs

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

Cite this record

CBID:70512 http://www.chembase.cn/molecule-70512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
82248-59-7
MDL Number
MFCD06410992
PubChem SID
162036227
24278760
PubChem CID
54840

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6029279  LogD (pH = 7.4) 1.4627138 
Log P 3.8087924  Molar Refractivity 79.435 cm3
Polarizability 31.315735 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
solid expand Show data source
White Solid expand Show data source
Melting Point
167-169°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Target
5-HT Receptor expand Show data source
Purity
95+% expand Show data source
Salt Data
HCl expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C17H21NO · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - T7947 external link
Biochem/physiol Actions
Norepinephrine uptake blocker.
Toronto Research Chemicals - A791400 external link
A Norepinephrine reuptake inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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