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82857-39-4 molecular structure
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methyl[(3S)-3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride

ChemBase ID: 160859
Molecular Formular: C17H22ClNO
Molecular Mass: 291.81568
Monoisotopic Mass: 291.13899201
SMILES and InChIs

SMILES:
c1cccc(c1C)O[C@@H](CCNC)c1ccccc1.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-;/m0./s1
InChIKey:
LUCXVPAZUDVVBT-LMOVPXPDSA-N

Cite this record

CBID:160859 http://www.chembase.cn/molecule-160859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl[(3S)-3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride
IUPAC Traditional name
methyl[(3S)-3-(2-methylphenoxy)-3-phenylpropyl]amine hydrochloride
Synonyms
(γS)-N-Methyl-γ-(2-methylphenoxy)benzenepropanamine Hydrochloride
(S)-(+)-Tomoxetine Hydrochloride
(S)-Tomoxetine Hydrochloride
LY 139602
ent S-(+)-Atomoxetine Hydrochloride
CAS Number
82857-39-4
PubChem SID
162254994
PubChem CID
9926055

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A791405 external link Add to cart
PubChem 9926055 external link
Data Source Data ID Price
TRC
A791405 external link Add to cart Please log in.
Data Source Data ID
PubChem 9926055 external link

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

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A791405 external link
The enatiomer of Atomoxetine, a Norepinephrine uptake blocker.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Robertson, D., et al.: J. Med. Chem., 31, 1412 (1988)
  • • Hwamg, et al.: Neurosci. Lett., 265, 151 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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