2-(3,4-dichlorophenyl)azetidine hydrochloride

• ChemBase ID: 167156
• Molecular Formular: C9H10Cl3N
• Molecular Mass: 238.5414
• Monoisotopic Mass: 236.98788237
• SMILES: C1CNC1c1ccc(c(c1)Cl)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1Cl)C1CCN1.Cl
• InChI: InChI=1S/C9H9Cl2N.ClH/c10-7-2-1-6(5-8(7)11)9-3-4-12-9;/h1-2,5,9,12H,3-4H2;1H
• InChIKey: XSGLWNFKZHQPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)azetidine hydrochloride
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)azetidine hydrochloride
• Synonyms: 2-(3,4-Dichlorophenyl)azetidine Hydrochloride

Database IDs

• PubChem SID: 162261289
• PubChem CID: 71315993

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5074773
• LogD (pH = 7.4): 0.4442735
• Log P: 2.6878858
• Molar Refractivity: 51.4822 cm^3
• Polarizability: 20.414627 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D435885

A 2-aryl substituted Azetidine (A813000) derivative used in the preparation of potential inhibitors of methionyl tRNA synthase.