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606129-49-1 molecular structure
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3-[(4-chlorophenyl)methyl]azetidine

ChemBase ID: 164110
Molecular Formular: C10H12ClN
Molecular Mass: 181.66198
Monoisotopic Mass: 181.06582707
SMILES and InChIs

SMILES:
C1(CNC1)Cc1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)CC1CNC1
InChI:
InChI=1S/C10H12ClN/c11-10-3-1-8(2-4-10)5-9-6-12-7-9/h1-4,9,12H,5-7H2
InChIKey:
UTOUVXKYESEICL-UHFFFAOYSA-N

Cite this record

CBID:164110 http://www.chembase.cn/molecule-164110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(4-chlorophenyl)methyl]azetidine
IUPAC Traditional name
3-[(4-chlorophenyl)methyl]azetidine
Synonyms
3-[(4-Chlorophenyl)methyl]azetidine
3-(4-Chlorobenzyl)azetidine
CAS Number
606129-49-1
MDL Number
MFCD09053247
PubChem SID
162258245
PubChem CID
16780740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16780740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.874574  LogD (pH = 7.4) -0.42587993 
Log P 2.3572972  Molar Refractivity 51.507 cm3
Polarizability 20.272673 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.467 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C364710 external link
An azetidine (A813000) derivative used in the preparation CCR-3 receptor antagonist and adenosine nucleoside analogs for use as A2a receptor agonist.

REFERENCES

REFERENCES

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  • • Palle,V. et al.: Bioorg. Med. Chem. Lett., 12, 2935 (2002)
  • • Elzein, E .et al.: J. Med. Chem., 47, 4766( 2004);
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PATENTS

PATENTS

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INTERNET

INTERNET

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