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662149-13-5 molecular structure
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4-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-ol

ChemBase ID: 170422
Molecular Formular: C18H19NO2S
Molecular Mass: 313.41396
Monoisotopic Mass: 313.11364985
SMILES and InChIs

SMILES:
c1(ccc(c2c1cccc2)O)O[C@H](c1sccc1)CCNC
Canonical SMILES:
CNCC[C@@H](c1cccs1)Oc1ccc(c2c1cccc2)O
InChI:
InChI=1S/C18H19NO2S/c1-19-11-10-17(18-7-4-12-22-18)21-16-9-8-15(20)13-5-2-3-6-14(13)16/h2-9,12,17,19-20H,10-11H2,1H3/t17-/m0/s1
InChIKey:
DRRXQCXSBONKPD-KRWDZBQOSA-N

Cite this record

CBID:170422 http://www.chembase.cn/molecule-170422.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-ol
IUPAC Traditional name
4-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-ol
Synonyms
4-[(1S)-3-(Methylamino)-1-(2-thienyl)propoxy]-1-naphthalenol
4-Hydroxy Duloxetine
CAS Number
662149-13-5
PubChem SID
164226332
PubChem CID
29981497

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H941800 external link Add to cart
PubChem 29981497 external link
Data Source Data ID Price
TRC
H941800 external link Add to cart Please log in.
Data Source Data ID
PubChem 29981497 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.305142  H Acceptors
H Donor LogD (pH = 5.5) 0.70141953 
LogD (pH = 7.4) 1.6703532  Log P 3.1658998 
Molar Refractivity 89.7148 cm3 Polarizability 36.273987 Å3
Polar Surface Area 41.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Tan Solid expand Show data source
Melting Point
>135°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H941800 external link
A major metabolite of Duloxetine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lantz, R.J., et al.: Drug Dispos. Metab., 31, 1142 (2003)
  • • Detke, M., et al.: J. Clin Psy., 63, 308 (2003)
  • • Bymaster, F.P., et al.: Bioorg. Med., Chem. Lett., 13, 4477 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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