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136434-34-9 molecular structure
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methyl[(3S)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine hydrochloride

ChemBase ID: 70503
Molecular Formular: C18H20ClNOS
Molecular Mass: 333.8755
Monoisotopic Mass: 333.09541295
SMILES and InChIs

SMILES:
C(C[C@@H](c1cccs1)Oc1cccc2ccccc12)NC.Cl
Canonical SMILES:
CNCC[C@@H](c1cccs1)Oc1cccc2c1cccc2.Cl
InChI:
InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1
InChIKey:
BFFSMCNJSOPUAY-LMOVPXPDSA-N

Cite this record

CBID:70503 http://www.chembase.cn/molecule-70503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl[(3S)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine hydrochloride
IUPAC Traditional name
duloxetine hydrochloride
Synonyms
(S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine hydrochloride
Duloxetine HCl (Cymbalta)
CAS Number
136434-34-9
PubChem SID
162036218
PubChem CID
60834

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 60834 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0008107  LogD (pH = 7.4) 1.9402544 
Log P 4.197729  Molar Refractivity 87.7339 cm3
Polarizability 35.708214 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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