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93413-70-8 molecular structure
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5-(4-methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane

ChemBase ID: 179482
Molecular Formular: C17H25NO2
Molecular Mass: 275.3859
Monoisotopic Mass: 275.18852905
SMILES and InChIs

SMILES:
C12(CCCCC1)OCN(CC2c1ccc(cc1)OC)C
Canonical SMILES:
COc1ccc(cc1)C1CN(C)COC21CCCCC2
InChI:
InChI=1S/C17H25NO2/c1-18-12-16(14-6-8-15(19-2)9-7-14)17(20-13-18)10-4-3-5-11-17/h6-9,16H,3-5,10-13H2,1-2H3
InChIKey:
LAMCFGHHGFIVSC-UHFFFAOYSA-N

Cite this record

CBID:179482 http://www.chembase.cn/molecule-179482.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane
IUPAC Traditional name
5-(4-methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane
Synonyms
5-(4-Methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane
(+/-)-5-(4-Methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane
Venlafaxine Cyclic Impurity H
Venlafaxine Cyclic Impurity
CAS Number
93413-70-8
PubChem SID
164235392
PubChem CID
2817659

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC V120015 external link Add to cart
PubChem 2817659 external link
Data Source Data ID Price
TRC
V120015 external link Add to cart Please log in.
Data Source Data ID
PubChem 2817659 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1411798  LogD (pH = 7.4) 3.2489614 
Log P 3.3202252  Molar Refractivity 80.6159 cm3
Polarizability 31.946814 Å3 Polar Surface Area 21.7 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 - V120015 external link
A Venlafaxine impurity

REFERENCES

REFERENCES

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PATENTS

PATENTS

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