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937618-77-4 molecular structure
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3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]azetidine

ChemBase ID: 164268
Molecular Formular: C13H18ClNO2
Molecular Mass: 255.74052
Monoisotopic Mass: 255.1026065
SMILES and InChIs

SMILES:
C1(CNC1)Cc1cc(c(c(c1)OCC)OC)Cl
Canonical SMILES:
CCOc1cc(CC2CNC2)cc(c1OC)Cl
InChI:
InChI=1S/C13H18ClNO2/c1-3-17-12-6-9(4-10-7-15-8-10)5-11(14)13(12)16-2/h5-6,10,15H,3-4,7-8H2,1-2H3
InChIKey:
QLJVDBAICVSVOS-UHFFFAOYSA-N

Cite this record

CBID:164268 http://www.chembase.cn/molecule-164268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]azetidine
IUPAC Traditional name
3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]azetidine
Synonyms
3-[(3-Chloro-5-ethoxy-4-methoxyphenyl)methyl]azetidine
CAS Number
937618-77-4
PubChem SID
162258403
PubChem CID
16780070

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C365720 external link Add to cart
PubChem 16780070 external link
Data Source Data ID Price
TRC
C365720 external link Add to cart Please log in.
Data Source Data ID
PubChem 16780070 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8330224  LogD (pH = 7.4) -0.3819906 
Log P 2.3987627  Molar Refractivity 69.182 cm3
Polarizability 27.184044 Å3 Polar Surface Area 30.49 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 - C365720 external link
A 3-aryl substituted Azetidine (A813000).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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