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164226044 molecular structure
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3-methyl-4-[(1R)-3-[(2H3)methylamino]-1-phenylpropoxy]phenol

ChemBase ID: 170134
Molecular Formular: C17H21NO2
Molecular Mass: 271.35414
Monoisotopic Mass: 271.15722892
SMILES and InChIs

SMILES:
c1c(ccc(c1C)O[C@@H](c1ccccc1)CCNC)O
Canonical SMILES:
CNCC[C@H](c1ccccc1)Oc1ccc(cc1C)O
InChI:
InChI=1S/C17H21NO2/c1-13-12-15(19)8-9-16(13)20-17(10-11-18-2)14-6-4-3-5-7-14/h3-9,12,17-19H,10-11H2,1-2H3/t17-/m1/s1
InChIKey:
PPXQPRLGNSJNJM-QGZVFWFLSA-N

Cite this record

CBID:170134 http://www.chembase.cn/molecule-170134.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-4-[(1R)-3-[(2H3)methylamino]-1-phenylpropoxy]phenol
IUPAC Traditional name
3-methyl-4-[(1R)-3-[(2H3)methylamino]-1-phenylpropoxy]phenol
Synonyms
4-Hydroxyatomoxetine-d3
3-Methyl-4-(3-methylamino-d3-1-phenyl-propoxy)-phenol
4'-Hydroxy Atomoxetine-d3
PubChem SID
164226044
PubChem CID
45039401

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H802502 external link Add to cart
PubChem 45039401 external link
Data Source Data ID Price
TRC
H802502 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039401 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.235286  H Acceptors
H Donor LogD (pH = 5.5) 0.30058643 
LogD (pH = 7.4) 1.1714721  Log P 3.0250323 
Molar Refractivity 81.4159 cm3 Polarizability 31.877058 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
Chloroform expand Show data source
Apperance
Light Beige Solid expand Show data source
Melting Point
121-123°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H802502 external link
A labelled metabolite of Atomoxetine.

REFERENCES

REFERENCES

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  • • Creighton, C.J., et al.: Bioorg. Med. Chem. Lett., 14, 15, 4083 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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