3-[(4-chlorophenyl)methyl]azetidine

• ChemBase ID: 164110
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 606129-49-1
• MDL Number: MFCD09053247
• PubChem SID: 162258245
• PubChem CID: 16780740

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.874574
• LogD (pH = 7.4): -0.42587993
• Log P: 2.3572972
• Molar Refractivity: 51.507 cm^3
• Polarizability: 20.272673 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.467

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - C364710

An azetidine (A813000) derivative used in the preparation CCR-3 receptor antagonist and adenosine nucleoside analogs for use as A2a receptor agonist.

REFERENCES

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