3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]azetidine

• ChemBase ID: 164268
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 937618-77-4
• PubChem SID: 162258403
• PubChem CID: 16780070

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8330224
• LogD (pH = 7.4): -0.3819906
• Log P: 2.3987627
• Molar Refractivity: 69.182 cm^3
• Polarizability: 27.184044 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C365720

A 3-aryl substituted Azetidine (A813000).