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147762-58-1 molecular structure
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(1S,2S)-1-(3-methoxyphenyl)-2-[(methylamino)methyl]cyclohexan-1-ol

ChemBase ID: 166599
Molecular Formular: C15H23NO2
Molecular Mass: 249.34862
Monoisotopic Mass: 249.17287898
SMILES and InChIs

SMILES:
C1CCC[C@]([C@@H]1CNC)(c1cc(ccc1)OC)O
Canonical SMILES:
CNC[C@@H]1CCCC[C@@]1(O)c1cccc(c1)OC
InChI:
InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3/t13-,15+/m0/s1
InChIKey:
VUMQHLSPUAFKKK-DZGCQCFKSA-N

Cite this record

CBID:166599 http://www.chembase.cn/molecule-166599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-1-(3-methoxyphenyl)-2-[(methylamino)methyl]cyclohexan-1-ol
IUPAC Traditional name
(1S,2S)-1-(3-methoxyphenyl)-2-[(methylamino)methyl]cyclohexan-1-ol
Synonyms
(1S,2S)-(-)-1-(3-Methoxyphenyl)-2-[(methylamino)methyl]cyclohexanol
cis-(-)-1-(3-Methoxyphenyl)-2-[(methylamino)methyl]cyclohexanol
(-)-N-Desmethyl Tramadol
CAS Number
147762-58-1
PubChem SID
162260732
PubChem CID
10354700

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D294720 external link Add to cart
PubChem 10354700 external link
Data Source Data ID Price
TRC
D294720 external link Add to cart Please log in.
Data Source Data ID
PubChem 10354700 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.795716  H Acceptors
H Donor LogD (pH = 5.5) -1.1453699 
LogD (pH = 7.4) -0.35361335  Log P 2.0668135 
Molar Refractivity 72.9745 cm3 Polarizability 28.99411 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
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Colourless Oil 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 - D294720 external link
An optically active metabolite of Tramadol.

REFERENCES

REFERENCES

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  • • Lintz, V.W., et al.: Arzneim.-Forsch./Drug Res., 31, II, 11, 1932 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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