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MFCD13562980 molecular structure
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2-[(benzyloxy)methyl]azetidine

ChemBase ID: 50400
Molecular Formular: C11H15NO
Molecular Mass: 177.2429
Monoisotopic Mass: 177.11536411
SMILES and InChIs

SMILES:
N1CCC1COCc1ccccc1
Canonical SMILES:
O(Cc1ccccc1)CC1CCN1
InChI:
InChI=1S/C11H15NO/c1-2-4-10(5-3-1)8-13-9-11-6-7-12-11/h1-5,11-12H,6-9H2
InChIKey:
IMXORLHSVQERNS-UHFFFAOYSA-N

Cite this record

CBID:50400 http://www.chembase.cn/molecule-50400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(benzyloxy)methyl]azetidine
IUPAC Traditional name
2-[(benzyloxy)methyl]azetidine
Synonyms
2-[(Benzyloxy)methyl]azetidine
MDL Number
MFCD13562980
PubChem SID
162055163
PubChem CID
53408846

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 53408846 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7860124  LogD (pH = 7.4) -1.0811982 
Log P 1.432821  Molar Refractivity 52.9161 cm3
Polarizability 21.036255 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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