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1228070-90-3 molecular structure
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3-(4-methylphenoxy)azetidine hydrochloride

ChemBase ID: 46063
Molecular Formular: C10H14ClNO
Molecular Mass: 199.67726
Monoisotopic Mass: 199.07639175
SMILES and InChIs

SMILES:
N1CC(Oc2ccc(cc2)C)C1.Cl
Canonical SMILES:
Cc1ccc(cc1)OC1CNC1.Cl
InChI:
InChI=1S/C10H13NO.ClH/c1-8-2-4-9(5-3-8)12-10-6-11-7-10;/h2-5,10-11H,6-7H2,1H3;1H
InChIKey:
GEMMABPUAJJWDO-UHFFFAOYSA-N

Cite this record

CBID:46063 http://www.chembase.cn/molecule-46063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methylphenoxy)azetidine hydrochloride
IUPAC Traditional name
3-(4-methylphenoxy)azetidine hydrochloride
Synonyms
3-(4-Methylphenoxy)azetidine hydrochloride
CAS Number
1228070-90-3
MDL Number
MFCD16613952
PubChem SID
162050826
PubChem CID
53409322

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 53409322 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0073158  LogD (pH = 7.4) 0.63721585 
Log P 1.8528347  Molar Refractivity 47.988 cm3
Polarizability 19.099586 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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